Vibrational signatures for low-energy intermediate-sized Si clusters

被引:43
作者
Pederson, MR
Jackson, K
Porezag, DV
Hajnal, Z
Frauenheim, T
机构
[1] CENT MICHIGAN UNIV,DEPT PHYS,MT PLEASANT,MI 48859
[2] CHEMNITZ UNIV TECHNOL,DEPT PHYS,CHEMNITZ,GERMANY
来源
PHYSICAL REVIEW B | 1996年 / 54卷 / 04期
关键词
D O I
10.1103/PhysRevB.54.2863
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We report low-energy focally stable structures for the clusters Si-20 and Si-21. The structures were obtained by performing geometry optimizations within the local density approximation. Our calculated binding energies for these clusters are larger than any previously reported for this size regime. To aid in the experimental identification of the structures, we have computed the full vibrational spectra of the clusters, along with the Raman and IR activities of the various modes using a recently developed first-principles technique. These represent, to our knowledge, the first calculations of Raman and IR spectra for Si clusters of this size.
引用
收藏
页码:2863 / 2867
页数:5
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