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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