Copper(II) adsorption on the kaolinite(001) surface: Insights from first-principles calculations and molecular dynamics simulations

2016 ◽  
Vol 389 ◽  
pp. 316-323 ◽  
Author(s):  
Xiang-Ping Kong ◽  
Juan Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
First Principles Calculations ◽  
Dynamics Simulations

Stringlike Chemisorption and Rapid Dissociation of As4 and Sb4 on Si(100)

1992 ◽  
Vol 280 ◽  
Author(s):  
J. Gryko ◽  
R. E. Allen
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
First Principles Calculations ◽  
Dynamics Simulations

ABSTRACTDodson-type potentials have been constructed for As-As, Si-As, Sb-Sb, and Si-Sb interactions. The parameters were determined by fitting to the energies obtained in first-principles calculations for As-Si and Sb-Si clusters with a variety of geometries. These potentials have been applied in molecular dynamics simulations of As4 and Sb4 chemisorbing on Si(100) at high temperature (900K). We find that both molecules tend to chemisorb in stringlike configurations, and that dissociation into two dimers can occur within only a few picoseconds.

Sign in / Sign up

Export Citation Format

Share Document