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Structure, Fragmentation, and Phonons in Silicon Microclusters

Published online by Cambridge University Press:  25 February 2011

Wei Li ,
Rajiv K. Kalia  and
Priya Vashishta
Wei Li
Affiliation:
Concurrent Computing Laboratory for Material Simulations, Department of Physics & Astronomy, and Department of Computer ScienceLouisiana State University, Baton Rouge, LA 708O3
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Material Simulations, Department of Physics & Astronomy, and Department of Computer ScienceLouisiana State University, Baton Rouge, LA 708O3
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Material Simulations, Department of Physics & Astronomy, and Department of Computer ScienceLouisiana State University, Baton Rouge, LA 708O3
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Abstract

Molecular-dynamics simulations are performed to investigate structures, vibrational spectra, and fragmentation channels of silicon microclusters ranging in size from 32 to 52 atoms. Structural information is derived from pair-distribution functions, bond-angle distributions, and the structure and statistics of rings. Molecular-dynamics simulation results for energetics suggest that 33, 39, 45 and 51 atom clusters are highly stable. These magic-number clusters have predominantly five and six membered rings. With an increase in “temperature”, most clusters tend to fragment by loosing one atom at a time. Vibrational densities of states of 32-52 atom silicon clusters show only minor deviations from the bulk behavior.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 293: Symposium U – Solid State Ionics III , 1992 , 253
Copyright
Copyright © Materials Research Society 1993

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