Theoretical study on the structure and energetics of alkali halide clusters

被引：31

作者：

Lintuluoto, M ^{[1
]}

机构：

[1] Kyoto Prefectural Univ, Dept Environm Informat, Sakyo Ku, Kyoto 6068522, Japan

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 540卷

关键词：

NanFn; LinFn; NanCln; neutral cluster; positively charged cluster;

D O I：

10.1016/S0166-1280(00)00741-7

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 structures of alkali halide clusters NanFn, LinFn and NanCln, and their metal-excess clusters NanFn-1+, LinFn-1+ and NanCln-1+ were investigated by the ab initio molecular orbital method for cluster sizes from 1 to 14. The magic numbers for the neutral clusters NanFn, LinFn and NanCln are 4, 6, and 8. The most stable structure for these duster sizes is a perfect crystallite for NanFn and NanCln, and a double ring for LinFn. The magic numbers for the metal-excess clusters are 5 and 8, which are near ideal cuboids with (100) facets. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：177 / 192

页数：16

共 21 条

[1] THEORETICAL TREATMENT OF SODIUM-CHLORIDE CLUSTERS [J].

AHLRICHS, R ;

OCHSENFELD, C .

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1992, 96 (09) :1287-1294

[2] AMMONIA CHEMISORPTION STUDIES ON SILICON CLUSTER IONS [J].

ALFORD, JM ;

LAAKSONEN, RT ;

SMALLEY, RE .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (04) :2618-2630

[3] Water adsorption and reactions on small sodium chloride clusters [J].

Barnett, RN ;

Landman, U .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (33) :13950-13958

[4] STUDIES OF EXCESS ELECTRONS IN SODIUM-CHLORIDE CLUSTERS AND OF EXCESS PROTONS IN WATER CLUSTERS [J].

BARNETT, RN ;

CHENG, HP ;

HAKKINEN, H ;

LANDMAN, U .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (19) :7731-7753

[5] PERTURBATION-THEORY AND IONIC MODELS FOR ALKALI-HALIDE SYSTEMS .1. DIATOMICS [J].

BRUMER, P ;

KARPLUS, M .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (09) :3903-3918

[6] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[7]

FLOSCH S, 1991, SURF SCI, V247, P269

[8]

Frisch M.J., 2016, GAUSSIAN 16

[9] MOLECULAR ADSORPTION-DESORPTION REACTIONS OF AMMONIA ON ALKALI-HALIDE CLUSTERS AND NANOCRYSTALS [J].

HOMER, ML ;

LIVINGSTON, FE ;

WHETTEN, RL .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (19) :7604-7612

[10] STRUCTURE DEPENDENCE OF AMMONIA ADSORPTION ON ALKALI-HALIDE CLUSTERS [J].

HOMER, ML ;

LIVINGSTON, FE ;

WHETTEN, RL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (16) :6558-6559

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