Structure and phonon density of states in nanoclusters: Molecular dynamics study for Al
作者:
W. Schommers,
M. Rieth,
期刊:
Journal of Vacuum Science&Technology B: Microelectronics and Nanometer Structures Processing, Measurement, and Phenomena
(AIP Available online 1997)
卷期:
Volume 15,
issue 5
页码: 1610-1612
ISSN:1071-1023
年代: 1997
DOI:10.1116/1.589557
出版商: American Vacuum Society
关键词: Al
数据来源: AIP
摘要:
The generalized phonon density of states for Al nanoclusters was studied theoretically using molecular dynamics. By doing this anharmonic effects could be fully considered. In order to investigate the structure of the clusters we have also calculated the structure factorS(q)(Fourier transform of the pair correlation function). The calculations were done for systems consisting of 500 atoms and at several temperatures. Stable and metastable cluster states are observed: The clusters in the metastable state show a well defined peak in the structure factorS(q)which we interpret as superstructure. The appearance of the superstructure in the metastable state is accompanied by substantial change in the phonon density of states.
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