Article
Chemistry, Physical
Wenyu Huang, Liying Hou, Yang Song, Gang Chen
Summary: Our first-principles calculations suggest the assembly of dehydrogenated pyracyclene molecules can form novel graphene allotropes with high stabilities. These allotropes have the potential for various applications, such as photovoltaic materials, next-generation nanoelectronics, and lithium-ion battery anodes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Wenyu Huang, Liying Hou, Yang Song, Gang Chen
Summary: Our calculations suggest that assembly of dehydrogenated pyracyclene molecules can produce novel graphene allotropes with high stabilities. The allotropes exhibit different properties, including a Dirac semimetal with tunable velocities of the massless Fermion carriers and a semiconducting material with a 1.20 eV band gap and high charge carrier mobilities. These allotropes could be used in next-generation nanoelectronics and as photovoltaic materials. Additionally, stacked layers of the allotropes show potential as anodes for lithium-ion batteries.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Inorganic & Nuclear
Padmaja D. Wakchaure, Bishwajit Ganguly
Summary: The electronic structure and bonding features of hexasilaprismane (HSP) were studied using computational techniques. Metal-ion-decorated HSP was examined for its carbon dioxide adsorption and separation capacities. The molecule 1,2,3,4,5,6-hexaphenylprismasilane (HPPS) was investigated for its binding and gas adsorption abilities. The results showed potential for CO2 capture and separation from N-2 and CH4 gas molecules.
DALTON TRANSACTIONS
(2023)
Article
Materials Science, Multidisciplinary
Niels Ehlen, Yannic Falke, Boris V. Senkovskiy, Timo Knispel, Jeison Fischer, Oliver N. Gallego, Cesare Tresca, Maximilian Buchta, Konstantin P. Shchukin, Alessandro D'Elia, Giovanni Di Santo, Luca Petaccia, Dmitry Smirnov, Anna Makarova, Gianni Profeta, Thomas Michely, Alexander Grueneis
Summary: This study demonstrates the orbital-selectivity of Fe doping in epitaxial MoS2 using angle-resolved photoemission spectroscopy (ARPES) and further validates it through other experiments and calculations. The results show that dopants with complex d-orbital structure interact with MoS2 bands in an orbital-sensitive manner.
Article
Chemistry, Multidisciplinary
Xiaoyu Wang, Davide M. Proserpio, Corey Oses, Cormac Toher, Stefano Curtarolo, Eva Zurek
Summary: A metallic, covalently bonded carbon allotrope is predicted via first principles calculations. It exhibits superior mechanical properties and conventional superconductivity. Its properties can be tuned by varying the carbon content and doping.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Crystallography
Juan Manuel Ramirez-de-Arellano, Ali Fransuani Jimenez-Gonzalez, Luis Fernando Magana
Summary: In this study, ab initio DFT calculations were performed to investigate the optical properties of Ti or Pt-doped hexagonal boron nitride (hBN) monolayer. The results showed that Ti doping enhances the adsorption capability of hBN surface for CO2, and both doping types increase the optical absorption and reflectivity of hBN surface in the infrared and visible regions. Moreover, a B vacancy increases the absorption of hBN sheet in the UV region. The captured CO2 induces substantial changes in the optical absorption and reflectivity spectra of the considered system.
Article
Materials Science, Multidisciplinary
Jiaojiao Zhu, Weikang Wu, Jianzhou Zhao, Cong Chen, Qianqian Wang, Xian-Lei Sheng, Lifa Zhang, Y. X. Zhao, Shengyuan A. Yang
Summary: In this study, phonons in 2D graphyne family materials were investigated using first-principle calculations and topology/symmetry analysis. It was found that phonons in both graphdiyne and gamma-graphyne exhibit a second-order topology and the existence of protected phonon corner modes was verified. Additionally, a 3D real Chern insulator state for phonons in 3D graphdiyne was demonstrated.
Article
Chemistry, Multidisciplinary
Chuanxi Chen, Zhefeng Chen, Mingzheng Zhang, Shisheng Zheng, Wentao Zhang, Shunning Li, Feng Pan
Summary: Engineering design of metal organic frameworks (MOFs) for gas separation applications is a thriving field of investigation. We conducted a systematic theoretical study on derivatives of the closo-dodecaborate anion [B12H12](2-), which can serve as building blocks for MOFs, based on recent experimental studies. Amino functionalization was found to enhance the ability of selectively capturing carbon dioxide from its mixtures with other gases by inducing a polarization effect that favors localization of negative charges on the boron-cluster anion and provides a nucleophilic anchoring site for the carbon atom in carbon dioxide. This work suggests polar functionalization as an appealing strategy to optimize molecule discrimination ability through preferential adsorption.
Article
Chemistry, Physical
Zhen Tong, Alessandro Pecchia, ChiYung Yam, Traian Dumitrica, Thomas Frauenheim
Summary: The presence of nonhexagonal carbon rings in graphene significantly affects its thermal conductivity, but there are still some dense and ordered arrangements of carbon rings in 2D carbon allotropes that allow thermal energy transfer. The phonon thermal conductivity is lowered while the electron thermal conductivity is enhanced due to the nonhexagonal rings.
ADVANCED ENERGY MATERIALS
(2022)
Article
Chemistry, Physical
Jingting Hu, Liang Yu, Jiao Deng, Yong Wang, Kang Cheng, Chao Ma, Qinghong Zhang, Wu Wen, Shengsheng Yu, Yang Pan, Jiuzhong Yang, Hao Ma, Fei Qi, Yongke Wang, Yanping Zheng, Mingshu Chen, Rui Huang, Shuhong Zhang, Zhenchao Zhao, Jun Mao, Xiangyu Meng, Qinqin Ji, Guangjin Hou, Xiuwen Han, Xinhe Bao, Ye Wang, Dehui Deng
Summary: Sulfur vacancies on MoS2 nanosheets facilitate the selective hydrogenation of CO2 to methanol by inhibiting methane formation, making it an efficient low-temperature catalyst.
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
Chemistry, Physical
Henrik H. Kristoffersen
Summary: An explicit charging approach is introduced in atomic level electrochemistry modeling to account for constant potential. This method allows for calculating electrochemical reaction barriers and reproducing results from the computation hydrogen electrode (CHE) approach under constant potential conditions. The approach is used to obtain activation and adsorption free energies for proton adsorption from a static water bilayer to the Cu(111) surface.
Article
Materials Science, Multidisciplinary
Hui Wang, Shuwei Sun, Lingyao Kong, Wei Zhang, Ying Bai, Min Feng
Summary: Recent research on carbon materials has revealed that they can form various structures, including three-dimensional carbon allotropes. While the piezoelectric properties of these allotropes have not been extensively studied, calculations show promising results, indicating potential applications in active sensors and actuators.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Chemistry, Physical
Raimondo Cecchini, Christian Martella, Claudia Wiemer, Alessio Lamperti, Alberto Debernardi, Lucia Nasi, Laura Lazzarini, Alessandro Molle, Massimo Longo
Summary: Antimonene, a type of X-ene with high environmental stability, is hindered in its application in opto-electronic devices by the lack of scalable growth processes. The epitaxial growth of antimonene-like nanocrystals on Ge surfaces assisted by gold nanoparticles presents a promising method for the realization of large-area antimonene layers compatible with current semiconductor manufacturing technology.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Michal Trachta, Tomas Volny, Roman Bulanek, Eva Koudelkova, Jakub Halamek, Miroslav Rubes, Mariya Shamzhy, Michal Mazur, Jiri Cejka, Ota Bludsky
Summary: The ADOR method has successfully synthesized new zeolites with narrow pores, enabling strong CO2 binding. This study explores the adsorption properties of known ADOR materials and hypothetical ADOR zeolites using both experimental and computational methods. The results show that -D4R materials exhibit higher heats of CO2 adsorption than -S4R materials, with IPC-12 (UOV-D4R) demonstrating the strongest CO2 binding. The elongated shape of IPC-12 and similar hypothetical ADOR products contributes to their high adsorption energy.
JOURNAL OF CO2 UTILIZATION
(2023)
Article
Chemistry, Physical
Massimiliano Bartolomei, Marta Hernandez, Jose Campos-Martinez, Ramon Hernandez-Lamoneda, Giacomo Giorgi
Summary: The impermeability of defect-free graphene to all gases has been challenged by recent experimental evidence of hydrogen transmission through a two-dimensional carbon layer. A flipping mechanism involving chemisorbed hydrogen atoms in C-C bonds becomes competitive under specific conditions, leading to a significant exothermic process. The effect of electron doping is found to reduce activation enthalpy and slightly enhance exothermicity for hydrogenated graphene.
Article
Chemistry, Physical
Qizhen Hong, Quanhua Sun, Fernando Pirani, Monica A. Valentin-Rodriguez, Ramon Hernandez-Lamoneda, Cecilia Coletti, Marta I. Hernandez, Massimiliano Bartolomei
Summary: A new spin-averaged potential energy surface has been formulated for non-reactive O-2(Sigma g-3) + O-2(Sigma g-3) collisions, with the main van der Waals contribution described through the improved Lennard-Jones model. The parameters involved in the formulation have been modulated within restricted variation ranges, based on a combined analysis of experimental and ab initio reference data, to reproduce a wealth of different physical properties. The new PES was able to determine a large database of V-V and V-T/R energy transfer rate coefficients in a wide temperature range, using a mixed quantum-classical method.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Monica A. Valentin-Rodriguez, Massimiliano Bartolomei, Marta I. Hernandez, Jose Campos-Martinez, Ramon Hernandez-Lamoneda
Summary: In this study, the singlet state of the oxygen tetramer was modeled using unrestricted ab initio methods, coupled with an analysis of intermolecular potentials, spin operator representations, pairwise approximation, and the Heisenberg Hamiltonian to predict the properties of the epsilon phase. The results obtained reproduced experimental data below 60 GPa well, highlighting the importance of calculating the singlet state of the tetramer compared to previous DFT periodic calculations. This is crucial in discussing the coexistence of two epsilon phases under varying pressures.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Massimiliano Bartolomei, Marta Hernandez, Jose Campos-Martinez, Esther Garcia-Arroyo, Javier Hernandez-Rojas, Fernando Pirani, Kilian Arteaga-Gutierrez
Summary: The noncovalent intermolecular interactions between Helium, Neon, and Argon with naphthalene were studied using electronic structure calculations and complete basis set extrapolation techniques. An analytical formulation of the global potentials was provided, and utilized to predict and analyze low-lying minima in multiple clusters.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Eva Zunzunegui-Bru, Elisabeth Gruber, Stefan Bergmeister, Miriam Meyer, Fabio Zappa, Massimiliano Bartolomei, Fernando Pirani, Pablo Villarreal, Tomas Gonzalez-Lezana, Paul Scheier
Summary: In this study, helium clusters around SF6+ and SF5+ ions were investigated using a combination of experimental and theoretical approaches. The analysis of ion yields and molecular dynamics calculations revealed the existence of stable configurations at specific sizes for the helium clusters interacting with the ions. This research provides new insights into the energetics and structure of He-N-SF6+ and He-N-SF5+ clusters.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Physics, Fluids & Plasmas
Qizhen Hong, Massimiliano Bartolomei, Fernando Pirani, Fabrizio Esposito, Quanhua Sun, Cecilia Coletti
Summary: The accurate modelling of vibrational quenching events in air plasmas is crucial for the design of aircrafts and simulation of atmospheric conditions. The study also highlights the significance of new computational approaches in understanding non-adiabatic vibro-electronic deactivation processes.
PLASMA SOURCES SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Simone Brozzesi, Claudio Attaccalite, Francesco Buonocore, Giacomo Giorgi, Maurizia Palummo, Olivia Pulci
Summary: In this work, the structural and electronic properties of boron nitride bilayers sandwiched between graphene sheets are studied. It is found that different stacking, twist angles, doping, as well as an applied external gate voltage, can induce important changes in the electronic band structure near the Fermi level. The research demonstrates the potential application of C/BN sandwich structures as nano-optical terahertz devices by tuning the small lateral gaps through field strength and p-n co-doping.
Article
Chemistry, Physical
Siegfried Kollotzek, Jose Campos-Martinez, Massimiliano Bartolomei, Fernando Pirani, Lukas Tiefenthaler, Marta Hernandez, Teresa Lazaro, Eva Zunzunegui-Bru, Tomas Gonzalez-Lezana, Jose Breton, Javier Hernandez-Rojas, Olof Echt, Paul Scheier
Summary: This study reports a novel method to reversibly attach and detach hydrogen molecules to positively charged sodium clusters. The researchers controlled the production of multiply charged helium droplets, which picked up sodium atoms and were exposed to H-2 vapor, resulting in the formation of Na-m(+)(H-2)(n) clusters. The energies and structures of these clusters were investigated using quantum-mechanical calculations and showed good agreement between experimental and theoretical results for specific magic numbers of attached hydrogen molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Eva Zunzunegui-Bru, Elisabeth Gruber, Teresa Lazaro, Massimiliano Bartolomei, Marta I. Hernandez, Jose Campos-Martinez, Tomas Gonzalez-Lezana, Stefan Bergmeister, Fabio Zappa, Paul Scheier, Ricardo Perez de Tudela, Javier Hernandez-Rojas, Jose Breton
Summary: In this study, we have observed the largest ordered structure of helium atoms surrounding a monatomic impurity using a newly developed technique. The investigation of HeNCa2+ clusters formed in helium nanodroplets shows magic numbers at N = 12, 32, 44, and 74, indicating the presence of well-ordered shells surrounding the calcium dication. These shells exhibit Mozartkugellike structures and consist of different shapes such as an icosahedron, dodecahedron, and icosidodecahedron.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Biochemistry & Molecular Biology
Cahit Orek, Massimiliano Bartolomei, Cecilia Coletti, Niyazi Bulut
Summary: Gold(I) metal complexes have potential applications as therapeutic agents, and graphene and its derivatives show promise as drug nanocarriers. In this study, the adsorption of a gold(I) N-heterocyclic monocarbene on graphene was computationally investigated. The study found that the drug adsorption on graphene was very favorable, mainly driven by dispersion and electrostatic attraction.
Article
Chemistry, Physical
Esther Garcia-Arroyo, Jose Campos-Martinez, Massimiliano Bartolomei, Marta I. Hernandez, Fernando Pirani, Nadine Halberstadt
Summary: In this study, an adiabatic separation of the rotational motion of H2 molecules is applied to build effective pseudoatom-ion potentials for (H2)nNa+/Cl- clusters. The accuracy of this adiabatic model is confirmed by comparing with simulations that explicitly describe molecular rotations. Additionally, differences in cluster stabilities and coordination shells are found depending on the spin isomer, particularly for anionic clusters.
Article
Optics
Qizhen Hong, Loriano Storchi, Massimiliano Bartolomei, Fernando Pirani, Quanhua Sun, Cecilia Coletti
Summary: Rate coefficients for vibrational energy transfer between molecular nitrogen and hydrogen were calculated using a mixed quantum-classical method. These data are crucial for simulating discharges in N-2/H-2 plasma and atmospheric/interstellar medium chemistry. The obtained rates differed significantly from those predicted by first-order perturbation theories. Additionally, different Machine Learning models based on Gaussian Process or Neural Network techniques were analyzed to generate complete datasets of inelastic scattering rate coefficients.
EUROPEAN PHYSICAL JOURNAL D
(2023)
Article
Chemistry, Physical
Qizhen Hong, Loriano Storchi, Quanhua Sun, Massimiliano Bartolomei, Fernando Pirani, Cecilia Coletti
Summary: In this study, complete data sets of vibration-to-vibration and vibration-to-translation rate coefficients for N-2-N-2 collisions, as well as transport properties, were calculated in the temperature range 100-9000 K. The improved mixed quantum-classical dynamics approach allowed for more realistic and flexible representations, and the role of intra- and intermolecular potentials on the rates and properties was analyzed. The obtained values are reliable and valuable for communities studying nonlocal thermal equilibrium conditions.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Biochemistry & Molecular Biology
Yusuf Bramastya Apriliyanto, Noelia Faginas-Lago, Stefano Evangelisti, Massimiliano Bartolomei, Thierry Leininger, Fernando Pirani, Leonardo Pacifici, Andrea Lombardi
Summary: This study simulated the separation and adsorption properties of multi-layered graphtriyne membranes on gaseous mixtures of CO2, N-2, and H2O. It provided reliable predictions and molecular mechanism explanations for the application of CO2 removal technologies.
Article
Chemistry, Physical
Esther Garcia-Arroyo, Jose Campos-Martinez, Massimiliano Bartolomei, Fernando Pirani, Marta I. Hernandez
Summary: This research focuses on the transport of hydrogen isotopes in Graphdiyne (GDY) membrane for gas separation. By studying quantum effects and the confinement of sub-nanometric pores, the maximum selectivities of D-2/H-2 and T-2/H-2 are obtained, but the permeances are still relatively low for practical applications.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)