Binding energies of germanium clusters, Ge-n (n=2-5)

被引：55

作者：

Deutsch, PW

Curtiss, LA

Blaudeau, JP

机构：

[1] ARGONNE NATL LAB,DIV CHEM TECHNOL,ARGONNE,IL 60439

[2] ARGONNE NATL LAB,DIV SCI MAT,ARGONNE,IL 60439

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 270卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(97)00398-9

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：

Gaussian-2 (G2) theory for third-row non-transition elements is used to calculate energies of germanium clusters, Ge-n (n = 2-5). The G2 energies are used to derive accurate binding energies for the clusters. The results for Ge-2 and Ge-3 are in agreement with experiment while there is some disagreement for Ge-4 and Ge-5. The binding energies are also calculated using the B3LYP density functional method with the 6-311 + G(3df,2p) basis set and compared with the G2 results and experiment.

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页码：413 / 418

页数：6

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