GENERATION OF INITIAL CONFIGURATIONS OF METAL NANOCLUSTER ISOMERS: ALGORITHMS AND THEIR APPROBATION

Abstract

Algorithms for generating the initial configurations of icosahedral, decahedral and cuboctahedral nanoclusters have been developed and verified. Algorithms and corresponding computer programs have been approbated on the gold nanocluster isomers. Molecular dynamics was also employed to study the regularities of the thermally induced structural transformations in gold nanoparticles with the initial cuboctahedral configuration. It was found that the melting of cuboctahedra is preceded by their transition into icosahedral isomers.

Keywords

• nanoparticles
• icosahedrons
• decahedrons
• cuboctahedrons
• generation algorithms
• gold nanoclusters
• molecular dynamics
• thermally induced structural transformations