Article
Biochemistry & Molecular Biology
Fabiano Lever, Dennis Mayer, Jan Metje, Skirmantas Alisauskas, Francesca Calegari, Stefan Duesterer, Raimund Feifel, Mario Niebuhr, Bastian Manschwetus, Marion Kuhlmann, Tommaso Mazza, Matthew Scott Robinson, Richard J. Squibb, Andrea Trabattoni, Mans Wallner, Thomas J. A. Wolf, Markus Guehr
Summary: This study presents X-ray absorption and core-level electron spectra of the nucleobase derivative 2-thiouracil at the sulfur L-1- and L-2,L-3-edges, utilizing soft X-rays from the free-electron laser FLASH2. The experimental data are compared with literature on sulfur core-level and 2-thiouracil spectroscopy to provide further insights into the electronic structure and behavior of the molecule.
Article
Chemistry, Physical
Daria M. Cegielka, Krzysztof Koziel, Michael Zharnikov, Piotr Cyganik
Summary: This study analyzes the influence of three key factors (solvent type, immersion time, and incubation temperature) on the quality of heptadecanoic acid self-assembled monolayer (SAM) on aluminum oxide. The results indicate that high solubility hinders the formation of high-quality SAMs, possibly due to the incorporation of solvent molecules into the monolayer.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Megan Simons, Devin A. Matthews
Summary: The issue of orbital relaxation in computational core-hole spectroscopy has been addressed using the transition-potential coupled cluster method. Optimized parameters for different atomic properties were used, and the TP-CCSD method showed advantages in reproducing the valence region and absorption peaks.
Article
Materials Science, Ceramics
A. D. Shpynova, A. V. Koroleva, M. G. Krzhizhanovskaya, S. V. Nekipelov, A. M. Lebedev, R. G. Chumakov, B. A. Makeev, N. A. Zhuk
Summary: X-ray spectroscopy methods (XPS, NEXAFS) were used to study the electronic state of the ions in pyrochlores doped with 3d-elements. It was found that the doping did not affect the electronic state of bismuth and magnesium ions, while tantalum ions exhibited a characteristic energy shift. The spectra of transition ions showed an energy shift without a clear pattern, indicating multiple oxidation states.
CERAMICS INTERNATIONAL
(2023)
Article
Chemistry, Physical
Liping Zhong, Mathias Barreau, Valerie Caps, Vasiliki Papaefthimiou, Michael Haevecker, Detre Teschner, Walid Baaziz, Elisa Borfecchia, Luca Braglia, Spyridon Zafeiratos
Summary: The addition of vanadium can stabilize the active state of cobalt, enhancing the activity and stability of the COPrOx reaction. The active sites are mainly composed of a cobalt-vanadate surface layer, with the presence of V5+ and Co2+ ions helping to inhibit carbonate species formation.
Article
Chemistry, Inorganic & Nuclear
N. A. Zhuk, M. G. Krzhizhanovskaya, A. Koroleva, S. Nekipelov, D. Sivkov, V. N. Sivkov, A. M. Lebedev, R. G. Chumakov, B. A. Makeev, V. V. Kharton, V. V. Panova, R. Korolev
Summary: In this study, a new pyrochlore material was synthesized by solid-phase synthesis method, and its microstructure and electronic states of atoms were investigated.
SOLID STATE SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Danil V. Sivkov, Olga V. Petrova, Sergey V. Nekipelov, Alexander S. Vinogradov, Roman N. Skandakov, Ksenia A. Bakina, Sergey I. Isaenko, Anatoly M. Ob'edkov, Boris S. Kaverin, Viktor N. Sivkov
Summary: The study demonstrated that by using HIP treatment, fullerite C-60 can be transformed into closed graphene nanocapsules with high chemical resistance, hardness, and elasticity, and a lower density than graphite. This new material shows promise for various applications and as a basis for the synthesis of new composite materials.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Inorganic & Nuclear
N. A. Zhuk, M. G. Krzhizhanovskaya, A. V. Koroleva, A. A. Selyutin, N. A. Sekushin, S. V. Nekipelov, D. V. Sivkov, V. V. Kharton
Summary: A series of Bi2Cr1-xMgxTa2O9+Delta solid solutions with the pyrochlore structure were synthesized. The increase in magnesium content resulted in an increase in the unit cell parameter and thermal stability of ceramics. The oxidation states of ions were determined, and the band gap for the samples was in the range of 2.14-2.29 eV.
JOURNAL OF SOLID STATE CHEMISTRY
(2023)
Article
Chemistry, Physical
Alessandra Ciavardini, Federico Galdenzi, Marcello Coreno, Giovanni De Ninno, Cesare Grazioli, Monica de Simone, Roberta Totani, Susanna Piccirillo, Oksana Plekan, Aurora Ponzi
Summary: Valence and core-level photoemission spectra of gaseous nitrogen-containing heterocycles, lumazine and alloxazine, were studied both experimentally and theoretically, providing comprehensive information about their electronic structure. The outer-valence Green's function (OVGF) approach was used to calculate ionization energies and intensities of the valence band spectra. The C, N, and O 1s core level spectra were measured and assigned using Delta-Kohn-Sham calculations. The relative stability of different tautomers of lumazine and alloxazine was investigated through DFT calculations, with only the most stable tautomer being populated under the experimental conditions.
Article
Chemistry, Physical
Daniel Wolverson, Benjamin Smith, Enrico Da Como, Charles Sayers, Gary Wan, Luca Pasquali, Mattia Cattelan
Summary: A simple first-principles approach is used to estimate the core level shifts observed in X-ray photoelectron spectroscopy for the 4f electrons of Hf, Ta, W, and Re. The results show that this approach can provide insights into modifications of the commensurate charge density wave and the surface termination of MXenes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Materials Science, Ceramics
N. A. Zhuk, V. P. Lutoev, B. A. Makeev, S. V. Nekipelov, A. V. Koroleva, V. V. Kharton, R. I. Korolev, L. A. Koksharova
Summary: Mn-doped CCTO samples were synthesized using standard ceramic technology, with XRD, XPS, and NEXAFS spectroscopy revealing a complex mixture of Mn (II), Mn (III), and Mn (IV) ions in the samples. The content of Mn (II) ions was found to be higher in samples with a higher Mn concentration.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Physical
Liping Zhong, Mathias Barreau, Dingkai Chen, Valerie Caps, Michael Haevecker, Detre Teschner, David H. Simonne, Elisa Borfecchia, Walid Baaziz, Beetislav Smid, Spyridon Zafeiratos
Summary: For the preferential oxidation of CO in H2-rich mixtures, manganese-modified cobalt catalysts show higher activity and stability than pure cobalt catalysts, with the addition of manganese helping to improve the specific surface area of the catalyst. Manganese promotes CO conversion by stabilizing CoO phase during reaction conditions, suppresses CO methanation reaction, and promotes H2 oxidation at high temperatures.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Physical
Andrea Jagodar, Johannes Berndt, Thomas Strunskus, Thomas Lecas, Eva Kovacevic, Pascal Brault, Erik von Wahl
Summary: The interest in doped and functionalized graphene nanomaterials is growing due to the development of new and simple production and treatment methods. This study investigates the incorporation of nitrogen atoms into the carbon network of graphene sheets using a low temperature plasma technique. The results provide insights into the balance between vacancy formation, functionalization, doping, and crosslinking during the plasma post treatment of graphene nanowalls.
APPLIED SURFACE SCIENCE
(2022)
Review
Chemistry, Physical
Luca Bignardi, Paolo Lacovig, Rosanna Larciprete, Dario Alfe, Silvano Lizzit, Alessandro Baraldi
Summary: The interest in understanding and controlling the properties of two-dimensional materials (2DMs) has led to significant research efforts involving condensed matter physics and materials science. Surface-science based techniques, particularly synchrotron-based X-ray photoelectron spectroscopy (XPS), have been essential in elucidating many aspects of 2DMs properties and growth mechanisms. This review showcases relevant examples of studies where XPS and other techniques were crucial in unraveling the synthesis and properties of 2DMs at surfaces.
SURFACE SCIENCE REPORTS
(2023)
Article
Chemistry, Inorganic & Nuclear
Sergey V. Nekipelov, Victor N. Sivkov, Danil V. Sivkov, Alexey M. Lebedev, Ratibor G. Chumakov, Aleksandra V. Koroleva, Boris A. Makeev, Nadezhda A. Zhuk
Summary: The effect of Zn-doping on the phase composition and optical properties of Bi2ZnxFe1-xTa2O9.5 was investigated. XRD analysis revealed that the samples have a pyrochlore structure with an admixture of β-BiTaO4 triclinic phase. The amount of β-BiTaO4 increases with zinc doping. The charge states of the ions in Bi2ZnxFe1-xTa2O9.5 were determined to be Bi(+3), Fe(+3), and Zn(+2) based on NEXAFS and XPS data, while tantalum ions show an energy shift in the absorption band.
Article
Chemistry, Physical
Alessandra Ciavardini, Federico Galdenzi, Marcello Coreno, Giovanni De Ninno, Cesare Grazioli, Monica de Simone, Roberta Totani, Susanna Piccirillo, Oksana Plekan, Aurora Ponzi
Summary: Valence and core-level photoemission spectra of gaseous nitrogen-containing heterocycles, lumazine and alloxazine, were studied both experimentally and theoretically, providing comprehensive information about their electronic structure. The outer-valence Green's function (OVGF) approach was used to calculate ionization energies and intensities of the valence band spectra. The C, N, and O 1s core level spectra were measured and assigned using Delta-Kohn-Sham calculations. The relative stability of different tautomers of lumazine and alloxazine was investigated through DFT calculations, with only the most stable tautomer being populated under the experimental conditions.
Article
Chemistry, Physical
Michael H. Palmer, Marcello Coreno, Monica de Simone, Cesare Grazioli, Nykola C. Jones, Soren Vronning Hoffmann, R. Alan Aitken, Dheirya K. Sonecha
Summary: A synchrotron-based photoionization spectrum up to 27 eV provides improved resolution compared to early He(I) and He(II) spectra. Symmetry-adapted coupled cluster calculations and density functional calculations were performed to determine the vertical and adiabatic ionization energies of different ionic states. Franck-Condon procedures were used to analyze the spectral onset, which showed the overlapping of 1(2)B(2) and 1(2)B(1) states. Vibronic coupling between these states was confirmed, and the lack of degradation in the vibrational envelope of the higher energy state was observed.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Michael H. H. Palmer, Soren Vronning Hoffmann, Nykola C. C. Jones, Marcello Coreno, Monica de Simone, Cesare Grazioli, R. Alan Aitken, Coralyse Peureux
Summary: A synchrotron-based VUV spectrum of QC has been studied, and extensive vibrational structure has been extracted. The structure is attributed to Rydberg states, which appear before the valence states. Both SAC-CI and TDDFT methods have been used to calculate these states, and a close correlation with B3LYP results is observed. The determination of the experimental band positions has been assisted by FC fits, and the HT vibrational profiles for the RS have been found to be more intense than the FC ones at high energy.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Aldo Ugolotti, Valeria Lanzilotto, Cesare Grazioli, Luca Floreano, Jorge Manuel Zamalloa-Serrano, Matus Stredansky, Teng Zhang, Monica de Simone, Lorenzo Ferraro, Luca Floreano, Marcello Coreno, Carla Puglia, Cristiana Di Valentin
Summary: This study spectroscopically characterized the electronic structure of CN materials and found that the induced charge accumulation on the N-amino atoms is correlated with the red-shift of the corresponding N 1s binding energy and N-amino 1s → LUMO+n transitions. Additionally, computational simulations revealed that the molecule-substrate interaction with an Au(111) surface mainly involves out-of-plane molecular orbitals, while the in-plane H-bonded network is largely unaffected.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Mauro Satta, Nicola Zema, Stefano Turchini, Stefano Franchi, Giorgio Contini, Alessandra Ciavardini, Cesare Grazioli, Marcello Coreno, Monica de Simone, Massimo Tomellini, Susanna Piccirillo
Summary: Sulfur-based molecules forming self-assembled monolayers on gold surfaces are important functional molecular materials with various applications. The anchoring of a chiral sulfoxide to a metal surface, despite its significance as ligands and catalysts, has been scarcely studied. This work investigates the deposition of (R)-(+)-methyl p-tolyl sulfoxide on Au(111) and its interaction using spectroscopy and density functional theory calculations. The observed kinetics support the hypothesis of two different adsorption arrangements of the molecule on Au(111) with different adsorption and reaction activation energies.
Article
Chemistry, Physical
Muthuamirthambal Selvaraj, Arun Subramani, Karthick Ramanathan, Marco Cautero, Robert Richter, Nitish Pal, Paola Bolognesi, Lorenzo Avaldi, M. V. Vinitha, Chinmai Sai Jureddy, Umesh R. Kadhane
Summary: A complete dissociation progression of aniline under VUV irradiation, inclusive of all decay channels, is presented. The onset energy and breakdown curve are essential in selecting relevant pathways, and the relevance of ring contraction in the formation of the intermediate five-member ring structure is highlighted. Additionally, a potential route for the formation of previously unexplored fragments HNCH and HCCN has been found.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Physics, Applied
Zeinab Ebrahimpour, Awad E. A. Mohamed, Gabriele Bonano, Marco Cautero, Marcello Coreno, Sultan B. Dabagov, Massimo Ferrario, Mikhail I. Mazuritskiy, Javad Rezvani, Francesco Stellato, Nicola Zema, Fabio Zuccaro, Augusto Marcelli
Summary: This study investigates the impact of metamaterial-based optical device, microchannel plate (MCP), on the beam condensing capability and coherence of synchrotron radiation. The findings show that the double MCP device is more sensitive to the beam divergence and degree of coherence compared to the single MCP device, and exhibits potential as a condensing optics at shorter wavelengths.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
S. Arun, Karthick Ramanathan, Muthuamirthambal Selvaraj, Marco Cautero, Robert Richter, Nitish Pal, Jacopo Chiarinelli, Paola Bolognesi, Lorenzo Avaldi, M. V. Vinitha, Chinmai Sai Jureddy, Umesh R. Kadhane
Summary: This study investigates the similarities in the fragmentation of PANHs and explores the role of isomerization in controlling dissociative channels. The experimental signatures of two pairs of isomers are compared, and similarities are found despite differences in their primary decay products and structures. The results suggest a universal PANH fragmentation mechanism, with seven member isomerization as a key candidate for this mechanism. The balance between isomerization, dissociation, and other mechanistic processes is highlighted.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
L. Ben Ltaief, K. Sishodia, S. Mandal, S. De, S. R. Krishnan, C. Medina, N. Pal, R. Richter, T. Fennel, M. Mudrich
Summary: Using XUV photons to irradiate large helium nanodroplets, we found that elastic and inelastic scattering of photoelectrons efficiently induce interatomic Coulombic decay (ICD) in the droplets. This indirect ICD process becomes the dominant pathway of electron emission in large droplets with radius >40 nm, even in the entire XUV range.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Jakob D. Asmussen, Keshav Sishodia, Bjoern Bastian, Abdul R. Abid, Ltaief Ben Ltaief, Henrik B. Pedersen, Subhendu De, Cristian Medina, Nitish Pal, Robert Richter, Thomas Fennel, Sivarama Krishnan, Marcel Mudrich
Summary: Helium nanodroplets serve as ideal model systems for studying the interaction between condensed matter and ionizing radiation. We investigated the impact of purely elastic electron scattering on the angular and energy distributions of photoelectrons emitted from varying-sized He nanodroplets. Large droplets exhibit pronounced anisotropy in the direction of the incident light beam due to internal shadowing, while the detected photoelectron spectra remain minimally perturbed. This opens up possibilities for photoelectron spectroscopy of dopants embedded in droplets, as long as they are smaller than the penetration depth of light and the trapping range of emitted electrons in liquid helium.
Article
Chemistry, Physical
Dario Barreiro-Lage, Jacopo Chiarinelli, Paola Bolognesi, Robert Richter, Henning Zettergren, Mark H. Stockett, Sergio Diaz-Tendero, Lorenzo Avaldi
Summary: The photoionisation and photofragmentation of cyclic dipetides cGA and cGG were studied through experiments and simulations. Specific fragmentation paths were identified through ion-neutral coincidence maps. Quantum Chemistry simulations revealed that ring opening was followed by emission of neutral CO and HNCO fragments. Under ionizing radiation, the studied cyclic dipeptides generated small aziridin moieties and oxazolidinones, which are key reactants for peptide chain elongation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Hanan Sa'adeh, Kevin C. Prince, Robert Richter, Vladislav Vasilyev, Delano P. Chong, Feng Wang
Summary: We used computational methods to investigate the electronic structure of isolated molecules of paracetamol, aspirin and ibuprofen, and compared the results with photoelectron spectra. The results showed good agreement with previous experimental and theoretical results. The spectroscopic data indicated chemical diversity among these compounds, suggesting diverse modes of bonding under physiological conditions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Eva Muchova, Daniel Hollas, David M. P. Holland, Camila Bacellar, Ludmila Leroy, Thomas R. Barillot, Luca Longetti, Marcello Coreno, Monica de Simone, Cesare Grazioli, Majed Chergui, Rebecca A. Ingle
Summary: Carbon K-edge resonant Auger spectra of gas-phase allene following pre-edge 1s -> pi* transitions are analysed using computational approaches. X-ray absorption (XAS), X-ray photoelectron (XPS), valence band, and non-resonant Auger spectra are also reanalysed. The results demonstrate the significance of nuclear ensemble effects for simulating X-ray observables and capturing Jahn-Teller effects in spectra.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jameel Ahmed Bhutto, Zhonglin He, Jawayria Najeeb, Sumaira Naeem, Eman A. Mahmoud, Hosam O. Elansary
Summary: Designing novel drugs using data-driven and virtual screening approaches, such as machine learning and data mining, is a popular research topic in the pharmaceutical industry. In this study, ML models were trained using data collected from academic research articles, and molecular descriptors were utilized. The best ML models were selected and optimized to identify potential compounds for aromatase inhibitors. These models accurately predicted the inhibition values of compounds in a database, and new compounds were designed based on the predictions. Overall, this study demonstrates the potential significance of data-driven and virtual screening approaches in pharmaceutical research.
Article
Chemistry, Physical
Raphael M. Tromer, Isaac M. Felix, Levi C. Felix, Leonardo D. Machado, Cristiano F. Woellner, Douglas S. Galvao
Summary: This study investigates the adsorption mechanisms of hydrogen atoms and molecules on 2D metallic porphyrins using DFT simulations. The results show that hydrogen atoms are chemisorbed while hydrogen molecules are physisorbed. Vanadium and chromium embedded porphyrins exhibit the highest maximum adsorption energies for hydrogen atoms, while scandium embedded porphyrins exhibit the highest maximum adsorption energy for hydrogen molecules. Furthermore, charge transfer is minimal for physisorption and significant for chemisorption. Uniaxial strain has minimal effects on the adsorption properties of 2D metallic porphyrins.
Article
Chemistry, Physical
Ankur Kanti Guha
Summary: This study examines the genuineness of a proposed quadruple bond in AeF(-) (Ae = Be-Ba) using electron localization function (ELF). The ELF analysis reveals the presence of a disynaptic Ae-F basin with electron integration much lower than expected for a quadruple bond. These bonds are classified as Charge-Shift bonds due to the excess kinetic energy in the bonding basins.
Article
Chemistry, Physical
X. F. Yang, Y. J. Dong, H. L. Yu, X. X. Tao, Y. S. Liu
Summary: This study investigates the spin-polarized transport properties of an iron-complex molecule sandwiched between two ferromagnetic zigzag-edged graphene nanoribbon electrodes. The results show the presence of single-spin switching effect, perfect spin filtering effect, and negative differential electrical and thermoelectric resistance in the molecular device. These findings suggest the potential applications of iron-complex molecular devices in the next-generation spin electric and thermoelectric devices.
Article
Chemistry, Physical
Zhengwei Yan, Tianchu Zhao, Qinghua Ren
Summary: In this study, the chemically accurate hybrid MP2:(PBE + D2) + Delta CCSD(T) method was used to investigate the transition states of alkenes reacting with the Al(2)O(7) Bronsted acid site in H-ferrierite (H-FER). The results showed that the MP2 + Delta CC intrinsic energy barriers were higher than the corresponding PBE + D2 intrinsic energy barriers, and the relative energies of the transition states decreased with the increase of the carbon number. For the reactant of propene, the conversion into 2-propoxide had a lower energy barrier compared to the conversion into 1-propoxide.
Article
Chemistry, Physical
Yutong Yao, Qihang Liang, Fawei Zheng, Menglei Li
Summary: In this study, first-principle calculations were used to investigate the structural, electronic, and superconducting properties of hydrogen-rich plutonium polyhydrides under high pressures. The results showed that these systems exhibited metallic behavior, with a low superconducting transition temperature. Additionally, it was found that the f electrons in plutonium had a detrimental effect on the superconductivity in these polyhydrides.
Article
Chemistry, Physical
Ryan Lambert, Arthur C. Reber, Turbasu Sengupta, Shiv N. Khanna
Summary: This study demonstrates how the placement of terminal ligands and the deposition of alkali atoms control the band gap energy and placement of band edges in phosphorene nanoribbons. The work function is significantly affected by the induced dipole of the terminal groups, and the band gap can be manipulated by adding alkali atoms on the surface.
Article
Chemistry, Physical
Daiya Nagai, Akimasa Fujihara
Summary: The effects of intermolecular interactions on the reactivity of hydrogen-bonded clusters of adenosine and tryptophan in the gas phase were investigated using water adsorption and ultraviolet photoexcitation. The results showed that water adsorption weakened the intermolecular interactions between adenosine and tryptophan in the clusters and inhibited the photoinduced glycosidic bond cleavage of adenosine.
Article
Chemistry, Physical
Xiaoping Han, Maamar Benkraouda, Zhiyuan Wang, Zongsheng Zhang, Noureddine Amrane
Summary: This study investigates the effects of Fe substitution and its complex with Sb vacancy on the magnetic properties and optoelectronic functionalities of antimonene. It is found that Fe substitution induces magnetism and promotes optical absorption, while further incorporation of VSb stabilizes Fe dopant and enhances both magnetism and photoabsorption. This work has implications in developing spintronic and optoelectronic applications.
Article
Chemistry, Physical
Yifei Zhang, Xi Wang, Na Liu, Faming Lu
Summary: Understanding the ultrafast electron transfer (ET) processes involving various vibronic excitation in biological systems is challenging. This study investigated the excitation dependence of the photo-induced ET dynamics by selecting mutants in flavodoxin with different ET lifetimes. The results showed that increasing excitation energies resulted in higher vibrational excitation in products for the ultrafast ET processes, but no dependence was found for slower ET due to complete vibrational relaxation.
Article
Chemistry, Physical
Xiang Ge, Jigang Zhao, Xiangqian Yuan, Haitao Shen, Shiyong Wu
Summary: This study investigated the catalytic splitting of 1,1,2-TCE and found that CsCl showed the best catalytic effect. Characterization results of CO2-TPD and NH3-TPD suggested that alkaline sites were beneficial for the selective generation of VDC.
Article
Chemistry, Physical
Theerapol Thurakitseree, Arunothai Rattanachata, Hideki Nakajima, Somruthai Phothiphiphit, Surasak Kuimalee, Pimpun Suknet
Summary: Thin film nitrogen-doped SWCNTs were synthesized using floating-catalyst chemical vapor deposition. The incorporation of low levels of nitrogen into the carbon network resulted in predominance of substitutional and pyridinic nitrogens, changing the electronic structure of the SWCNT film to n-type doping. X-ray absorption spectroscopy revealed the localized structures of carbon and nitrogen bonding environments. The formation of a p-n junction was observed from the I-V characteristic of the N-doped SWCNT heterojunction diode, indicating n-type behavior.
Article
Chemistry, Physical
Chaithanya Kondur, Kelly A. Stephani
Summary: This study investigates the complex dynamics involved in the recombination of atomic nitrogen to form molecular nitrogen and explores the impact of a third body on the recombination dynamics. The results show that the recombination probability is highest for collisions with low translational energies and low time lags. Additionally, a novel rate coefficient expression is developed to evaluate low temperature recombination rate coefficients at a lower computational cost.
Article
Chemistry, Physical
Bingyao Wang, Zhongneng Zhou, Qin Zhang, Bo Dong, Xiu-Wen Kang, Bei Ding
Summary: In this study, two well-separated excited-state vibrational bands were observed in ethanol for indole derivatives with CN substituted on the six-membered rings (4-7CNIs) using UV/Vis pumped IR detection. A population redistribution process between the L-1(a) and L-1(b) states was observed in 4-7CNIs with a time constant of about 20 ps, driven by excitation-induced solvation relaxation. Only a single peak corresponding to the L-1(b) state was detected in 3CNI where the CN is attached on the five-membered ring.
Article
Chemistry, Physical
Ruoqi Zhang, Delu Gao, Yixuan Li, Dunyou Wang
Summary: The adsorption of CO on transition metal clusters supported by divacancy graphene has been studied, revealing that the supported clusters exhibit stronger adsorption capacity for CO due to the orbital coupling and induced electrostatic interaction.
