scholarly journals Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations

2021 ◽  
Vol 104 (19) ◽  
Author(s):  
Thomas Jarrin ◽  
Nicolas Richard ◽  
Johannes Teunissen ◽  
Fabiana Da Pieve ◽  
Anne Hémeryck
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic Effects ◽  
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.

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