Article
Nanoscience & Nanotechnology
Fatima Akhtar, Jaroslaw Dabrowski, Rasuole Lukose, Christian Wenger, Mindaugas Lukosius
Summary: This study demonstrates the importance of uniform growth in the fabrication of graphene devices by reporting on the growth of large-scale, high-quality monolayer graphene on semiconducting 8-inch Ge(110)/Si wafers using chemical vapor deposition. The quality of graphene is indicated by small FWHM of the Raman 2D band, low intensity ratio of the Raman D and G bands, and homogeneous SEM images. Hall measurements confirm the high mobility and low sheet resistance of the graphene. The difference in growth mechanisms between Ge(001) and Ge(110) is attributed to their unique surface geometries and complex reconstructions.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Ruinian Xu, Ning Liu, Chengna Dai, Yan Li, Jie Zhang, Bin Wu, Gangqiang Yu, Biaohua Chen
Summary: By introducing H2O molecules on Cu-BEA zeolites, the selectivity, productivity, and long-term stability of direct oxidation of methane to methanol can be significantly improved.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Coatings & Films
Petr Rehak, Jakub Ceska, Miroslav Cerny
Summary: Using a first-principles approach, the effect of oxygen as a substitutional impurity on the cohesion of three transition metal nitride multilayers was investigated. It was found that oxygen prefers to replace nitrogen atoms in interfacial planes and does not reduce the multilayer cohesion. In fact, in the AlN/TiN system, the presence of oxygen was found to increase the cohesion of the interface.
SURFACE & COATINGS TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Anil Kumar Rajapitamahuni, Anusha Kamath Manjeshwar, Avinash Kumar, Animesh Datta, Praneeth Ranga, Laxman Raju Thoutam, Sriram Krishnamoorthy, Uttam Singisetti, Bharat Jalan
Summary: In this study, the highly reversible, electrostatic doping of beta-Ga2O3 films with tunable carrier densities using ion-gel-gated electric double-layer transistor configuration was reported. The plasmon-phonon coupling that dictates electron transport properties was investigated, and it was found that the room-temperature mobility initially increased and then decreased with increasing carrier density due to the plasmon-phonon coupling. The study also revealed the important antiscreening effect arising from dynamic screening of the electron-phonon interactions from the hybrid plasmon-phonon modes. Higher room-temperature mobility can be achieved by harnessing the dynamic screening of the electron-phonon interactions.
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Chemistry, Physical
Ilya S. Sosulin, Mariia A. Lukianova, Anastasia D. Volosatova, Vladimir D. Drabkin, Svetlana V. Kameneva
Summary: Hydrogen bonding between saturated alkanes and HX is a unique type of interaction. Experimental and ab initio studies on the HCN...C2H6 complex show that only one structure is stabilized under experimental conditions, in good agreement with previous rotational spectroscopy studies.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Alexander Samuilov, Yakov Samuilov
Summary: The reactivity of organic compounds is largely determined by their donor-acceptor and acid-base properties. Adiabatic ionization potentials, electron affinities, proton affinities, gas-phase basicities, enthalpies, and free energies of dissociation of various compounds were calculated using a density functional method. Hydrogen-bonded complexes exhibited enhanced donor-acceptor and acid-base properties compared to their monomeric forms, resulting in increased reactivity. The participation of hydrogen-bonded complexes in reactions is essential for understanding the kinetic and thermodynamic regularities of chemical reactions.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Alexander Samuilov, Yakov Samuilov
Summary: The donor-acceptor and acid-base properties of organic compounds largely determine their reactivity. Hydrogen-bonded complexes have enhanced donor-acceptor and acid-base properties compared to their monomeric forms, leading to increased reactivity. Hydrogen-bonded complexes can act as effective acid-base catalysts.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Applied
Thibault Pariat, Pauline M. Verite, Denis Jacquemin, Julien Massue, Gilles Ulrich
Summary: A dual-emissive fluorophore, HBBODipic, with an Excited-State Intramolecular Proton Transfer (ESIPT) process has been described. It has been used for generating panchromatic white-emission and ratiometric detection of substrates.
Article
Chemistry, Analytical
Yuan Fang, Ren Hu, Song-Yuan Ding, Zhong-Qun Tian
Summary: In-situ electrochemical infrared (EC-IR) and Raman (EC-Raman) spectroscopies are powerful tools for characterizing electrochemical interfacial structures. However, the interpretation of the observed EC-IR and Raman spectra can be challenging due to the complex nature of electrochemical interfaces. By combining vibrational spectra simulations with electrochemical interface models, a computational method has been developed to quantitatively simulate these spectra and can be expanded to study more complicated materials and interface structures.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Nilesh R. Dhumal, Kyung Seol, Dmitry Isaev, Michelle Helminen, Brooke Williams, Sherly Latortue
Summary: In this study, density functional theory calculations were used to analyze hydrogen-bonding interactions in dicationic ionic liquids, revealing that weak hydrogen bonding may lead to greater conformational equilibrium.
Article
Physics, Applied
Shukai Yao, Babak Anasori, Alejandro Strachan
Summary: 2D rare-earth metal carbides (MXenes) with novel electronic and magnetic properties and potential as scalable 2D magnets were investigated. The effect of the U parameter on the stability and magnetism of different termination sites was studied. It was found that Mo2NdC2O2 and Mo2NdC2(OH)(2) exhibited magnetic properties regardless of termination and Hubbard U value.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
J. Paez-Ornelas, R. Ponce-Perez, H. N. Fernandez-Escamilla, E. Murillo-Bracamontes, H. A. Borbon-Nunez, Joseph P. Corbett, Ma Guadalupe Moreno Armenta, J. Guerrero-Sanchez
Summary: Theoretical models identified two stable reconstructions for oxygen-poor limits with oxygen vacancies, potentially explaining the experimentally observed (1 x 3) reconstruction. The striped pattern from the double oxygen vacancy model is consistent with experimental measurements, supporting the formation of Zn atomic wires in the [1000] direction.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Xue Dong, Yu-qian Liu, Xin-bo Liu, Sudip Pan, Zhong-hua Cui, Gabriel Merino
Summary: A new class of beryllium-boron clusters called beryllo-borospherenes are theoretically described in this paper. The addition of beryllium to the B-12 motif leads to significant structural modifications. Beryllium atoms form strong bonds with boron clusters through strong electrostatic and covalent interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
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.
