Structural predictions for (C-60)(N) clusters with an all-atom potential

被引：33

作者：

Doye, JPK ^{[1
]}

Dullweber, A ^{[1
]}

Wales, DJ ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,CHEM LAB,CAMBRIDGE CB2 1EW,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 269卷 / 5-6期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(97)00318-7

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：

We calculate the structures of neutral (C-60)N clusters up to N = 56 using an all-atom potential to test our prediction that face-centred-cubic geometries are favourable at small sizes due to the short range of the intermolecular potential. We find that above N = 17 the lowest energy structures are either decahedral or face-centred-cubic rather than icosahedral and discuss how these conclusions might be probed experimentally. (C) 1997 Elsevier Science B.V.

引用

收藏

页码：408 / 412

页数：5

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