Electronic excitation induced hydrogen-bond adjustment and lattice control in organic–inorganic hybrid cubic perovskites: a fixed occupation molecular dynamics study

2017 ◽  
Vol 19 (38) ◽  
pp. 26164-26168 ◽  
Author(s):  
Mo-Ran Wang ◽  
Xiang-Yang Ren ◽  
Xian-Bin Li ◽  
Nian-Ke Chen ◽  
Hong-Bo Sun
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
First Principles ◽  
Electronic Excitation ◽  
Inorganic Hybrid ◽  
Cubic Symmetry ◽  
First Principles Study

Fixed occupation first-principles study reveals the effect of electronic excitation on lattice of cubic perovskite MAPbI3. With excitations, the hydrogen bonding between MA molecules and inorganic lattice is weakened and the cubic symmetry is recovered.

Adsorption of atmospheric gas molecules (NH3, H2S, CO, H2, CH4, NO, NO2, C6H6 and C3H6O) on two-dimensional polyimide with hydrogen bonding: a first-principles study

2021 ◽  
Vol 45 (11) ◽  
pp. 5240-5251
Author(s):  
Sujing Yu ◽  
Dongzhi Zhang ◽  
Wenjing Pan ◽  
Jingbin Zeng
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
First Principles ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules

In this study, we investigated the effects of hydrogen bond acceptors on the surface of two-dimensional polyimide towards NH3, H2S, CO, H2, CH4, NO, NO2, C6H6 and C3H6O gas molecules through first-principles study based on density functional theory.

First-principles study of the quasi-one-dimensional organic-inorganic hybrid perovskites (MV)AI3Cl2 ( MV=methylviologen ; A=Bi,Sb )

2021 ◽  
Vol 104 (7) ◽  
Author(s):  
Chao Wang ◽  
Yunlin Lei ◽  
Winnie Wong-Ng ◽  
Qiang Gu ◽  
Xingxing Wu ◽  
...  
Keyword(s):  
First Principles ◽  
Inorganic Hybrid ◽  
One Dimensional ◽  
First Principles Study

Classical versus ab initio structural relaxation: electronic excitations and optical properties of Ge nanocrystals embedded in a SiC matrix

2004 ◽  
Vol 832 ◽  
Author(s):  
Giancarlo Cappellini ◽  
H.-Ch. Weissker ◽  
D. De Salvator ◽  
J. Furthmüller ◽  
F. Bechstedt ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Optical Properties ◽  
Ab Initio ◽  
First Principles ◽  
Electronic Excitation ◽  
First Principle ◽  
Electronic Excitations ◽  
Combined Method ◽  
Classical Molecular Dynamics ◽  
Ge Nanocrystals

ABSTRACTWe discuss and test a combined method to efficiently perform ground- and excited-state calculations for relaxed structures using both a quantum first-principles approach and a classical molecular-dynamics scheme. We apply this method to calculate the ground state, the optical properties, and the electronic excitations of Ge nanoparticles embedded in a cubic SiC matrix. Classical molecular dynamics is used to relax the large-supercell system. First-principles quantum techniques are then used to calculate the electronic structure and, in turn, the electronic excitation and optical properties. The proposed procedure is tested with data resulting from a full first-principles scheme. The agreement is quantitatively discussed between the results after the two computational paths with respect to the structure, the optical properties, and the electronic excitations. The combined method is shown to be applicable to embedded nanocrystals in large simulation cells for which the first-principle treatment of the ionic relaxation is presently out of reach, whereas the electronic, optical and excitation properties can already be obtained ab initio. The errors incurred from the relaxed structure are found to be non-negligible but controllable.

scholarly journals First-principles molecular dynamics simulation of the Ca2UO2(CO3)3 complex in water

2016 ◽  
Vol 45 (24) ◽  
pp. 9812-9819 ◽  
Author(s):  
Chad Priest ◽  
Ziqi Tian ◽  
De-en Jiang
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
Dynamics Simulation ◽  
Ca Ions ◽  
Hydrogen Bonding Network ◽  
First Principles Molecular Dynamics

First principles molecular dynamics simulation reveals the structure and solvation of the Ca2UO2(CO3)3 complex in water and the hydrogen bonding network that differentiates the two Ca ions.

The Role of Preparation Conditions on the SIC(001) Surface Reconstructions: A First Principles Study

1997 ◽  
Vol 492 ◽  
Author(s):  
Giulia Galli ◽  
Alessandra Catellani ◽  
Francois Gygi
Keyword(s):  
Molecular Dynamics ◽  
Thermal Properties ◽  
Thermal Treatment ◽  
First Principles ◽  
Surface Geometry ◽  
First Principles Study ◽  
Preparation Conditions ◽  
Surface Reconstructions ◽  
Stm Images

ABSTRACTUsing first principles molecular dynamics, we have studied the reconstructions and thermal properties of the (001) surfaces of cubic SiC. Our calculations show that C-terminated surfaces can have different reconstructions, depending on preparation conditions and thermal treatment, and that the Si-terminated surface geometry can be substantially affected by the presence of stress. Our findings allow us to interpret recent experiments about (001) SiC surfaces, in particular STM images.

Impact of chirality on peculiar ibuprofen molecular dynamics: hydrogen bonding organization and syn vs. anti carboxylic group conformations

2018 ◽  
Vol 20 (46) ◽  
pp. 29528-29538
Author(s):  
Martin Thierry Ottou Abe ◽  
María Teresa Viciosa ◽  
Natália T. Correia ◽  
Frédéric Affouard
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Carboxylic Group

Impact of chirality (R and S enantiomers) on syn vs. anti carboxylic group conformations, hydrogen bond dimers and peculiar ibuprofen molecular dynamics.

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