Minimum-energy configurations of metallic clusters obtained by simulated annealing molecular dynamics using an Extended-Hückel Hamiltonian

Abstract:

Semiempirical simulated annealing molecular dynamics method using a fictitious Lagrangian has been developed for the study of structural and electronic properties of micro-and nano-clusters. As an application of the present scheme, we study the structure of Nan clusters in the range of n = 2-100, and compared the present calculation with some ab-initio model calculation.

Año de publicación:

2001

Keywords:

• molecular dynamics
• Structure
• clusters
• stability

Fuente:

scopus

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