UNIVERSAL PARAMETER TIGHT-BINDING MOLECULAR DYNAMICS FOR CLUSTERS AND MOLECULES

1992 ◽  
Vol 06 (23n24) ◽  
pp. 3839-3844 ◽  
Author(s):  
Madhu Menon ◽  
K.R. Subbaswamy
Keyword(s):  
Molecular Dynamics ◽  
Tight Binding ◽  
Orthogonal Basis ◽  
Molecular Dynamics Method ◽  
Small Clusters ◽  
Dynamics Method ◽  
Parameter Scheme

A non-orthogonal basis tight-binding molecular dynamics method, based on Harrison’s universal parameter scheme is described. The method can handle interactions between heteroatoms in a systematic way, and can treat interactions at arbitrary range. Results for small clusters and fullerenes are presented.

scholarly journals STRUCTURES OF SILICON CLUSTERS

1996 ◽  
Vol 03 (01) ◽  
pp. 341-345 ◽  
Author(s):  
JUN PAN ◽  
ATUL BAHEL ◽  
MUSHTI V. RAMAKRISHNA
Keyword(s):  
Molecular Dynamics ◽  
Characteristic Feature ◽  
Size Range ◽  
Layer Structure ◽  
Tight Binding ◽  
Molecular Dynamics Method ◽  
Silicon Clusters ◽  
Dynamics Method

We determined the structures of silicon clusters in the 11–14-atom size range using the tight-binding molecular dynamics method. These calculations reveal that Si11 is an icosahedron with one missing cap, Si12 is a complete icosahedron, Si13 is a surface-capped icosahedron, and Si14 is a 4-4-4 layer structure with two caps. The characteristic feature of these clusters is that they are all surface.

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