Binding of ammonia to small copper and silver clusters

被引：41

作者：

Chan, WT ^{[1
]}

Fournier, R ^{[1
]}

机构：

[1] York Univ, Dept Chem, N York, ON M3J 1P3, Canada

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 315卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(99)01195-1

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：

We report equilibrium geometries, harmonic frequencies, and thermochemical data for the metal cluster-ammonia complexes Ag-n(NH3) and Cu-n,(NH3) (n = 1,2,3,4), Ag-4(NH3)(2), and Cu-4(NH3)(2) calculated by a density functional method. The calculated shifts in ammonia umbrella mode frequency correlate with the observed shifts and the calculated enthalpies of complexation. The preferred site for NH3 adsorption and the calculated bond enthalpies can be rationalized by considering atomic charges obtained from a natural population analysis and polarization of the metal electron density. (C) 1999 Elsevier Science B.V. All rights reserved.

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页码：257 / 265

页数：9

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