BINDING-ENERGIES AND ELECTRON-AFFINITIES OF SMALL SILICON CLUSTERS (N = 2-5)

被引：70
作者：
CURTISS, LA
DEUTSCH, PW
RAGHAVACHARI, K
机构：
[1] ARGONNE NATL LAB,DIV MAT SCI,ARGONNE,IL 60439
[2] AT&T BELL LABS,MURRAY HILL,NJ 07974
[3] PENN STATE UNIV,DEPT PHYS,MONACA,PA 15061
来源：
JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 09期
关键词：
D O I：
10.1063/1.462577
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The Gaussian-2 (G2) theoretical procedure, based on ab initio molecular orbital theory, is used to calculate the energies of Si(n) and Si(n)- (n = 1-5) clusters. The G2 energies are used to derive accurate binding energies and electron affinities of these clusters. The calculated electron affinities of Si2-Si4 are in agreement to within 0.1 eV with results from recent photoelectron spectroscopic measurements.
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页码：6868 / 6872
页数：5
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