Quantum dynamical simulation of the scattering of Ar from a frozen LiF(100) surface based on a first principles interaction potential

2015 ◽  
Vol 143 (1) ◽  
pp. 014705 ◽  
Author(s):  
Asaf Azuri ◽  
Eli Pollak
Keyword(s):  
Interaction Potential ◽  
First Principles ◽  
Quantum Dynamical ◽  
Dynamical Simulation

scholarly journals Quantum dynamical simulation of intramolecular singlet fission in covalently coupled pentacene dimers

2019 ◽  
Vol 151 (4) ◽  
pp. 044307 ◽  
Author(s):  
S. Rajagopala Reddy ◽  
Pedro B. Coto ◽  
Michael Thoss
Keyword(s):  
Singlet Fission ◽  
Quantum Dynamical ◽  
Dynamical Simulation

Dynamical Simulation of SiO2/4H-SiC(0001) Interface Oxidation Process: from First-Principles

2007 ◽  
Vol 556-557 ◽  
pp. 615-620 ◽  
Author(s):  
Toshiharu Ohnuma ◽  
Atsumi Miyashita ◽  
Misako Iwasawa ◽  
Masahito Yoshikawa ◽  
Hidekazu Tsuchida
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Oxidation Process ◽  
Plane Waves ◽  
Interface Layer ◽  
Interface Structure ◽  
Sio2 Layer ◽  
Dynamics Simulation ◽  
Carbon Clusters ◽  
Dynamical Simulation

We performed the dynamical simulation of the SiO2/4H-SiC(0001) interface oxidation process using first-principles molecular dynamics based on plane waves, supercells, and the projector augmented wave method. The slab model has been used for the simulation. The heat-and-cool method is used to prepare the initial interface structure. In this initial interface structure, there is no transition oxide layer or dangling bond at the SiO2/SiC interface. As the trigger of the oxidation process, the carbon vacancy is introduced in the SiC layer near the interface. The oxygen molecules are added one by one to the empty sphere in the SiO2 layer near the interface in the simulation of the oxidation process. The molecular dynamics simulation is carried out at 2500 K. The oxygen molecule is dissociated and forms bonds with the Si atom in the SiO2 layer. The atoms of Si in the SiC layer at the SiO2/4H-SiC(0001) interface are oxidized to form the SiO2 layer. Carbon clusters, which are considered one of the candidate structures of the interface traps, are formed in the interface layer. Oxygen molecules react with the carbon clusters and formed CO molecules.

scholarly journals First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)

2016 ◽  
Vol 7 (1) ◽  
Author(s):  
Zhaojun Zhang ◽  
Tianhui Liu ◽  
Bina Fu ◽  
Xueming Yang ◽  
Dong H. Zhang
Keyword(s):  
First Principles ◽  
Dynamical Theory ◽  
Dissociative Chemisorption ◽  
Quantum Dynamical

scholarly journals On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model

2003 ◽  
Vol 119 (18) ◽  
pp. 9538-9548 ◽  
Author(s):  
Regla Ayala ◽  
José M. Martı́nez ◽  
Rafael R. Pappalardo ◽  
Enrique Sánchez Marcos
Keyword(s):  
Interaction Potential ◽  
First Principles ◽  
Water Interaction ◽  
Study Development

scholarly journals Photoinduced desorption of CO from rutile TiO2: elucidation of a new desorption mechanism using first principles

2014 ◽  
Vol 16 (35) ◽  
pp. 18743-18748 ◽  
Author(s):  
Hendrik Spieker ◽  
Thorsten Klüner
Keyword(s):  
First Principles ◽  
Quantum Chemical ◽  
Dynamical Study ◽  
Rutile Tio2 ◽  
Quantum Dynamical ◽  
Desorption Mechanism

A quantum chemical and quantum dynamical study of CO photodesorption from a rutile(110) surface.

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