The melting transition of Ni7 and Ni7H as modeled by a semi-empirical potential

被引：7

作者：

Curotto, E

Freeman, DL ^{[1
]}

Chen, B

Doll, JD

机构：

[1] Univ Rhode Isl, Dept Chem, Kingston, RI 02881 USA

[2] Brown Univ, Dept Chem, Providence, RI 02912 USA

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 295卷 / 04期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(98)00991-9

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：

A systematic investigation of the melting properties of Ni-7 and Ni7H is presented. Classical Monte Carlo simulation methods modified by j-walking are used. Melting takes place at 100 +/- 20 K and the heat capacity peak is similar to 400 K wide for both systems. Using structural comparison techniques, quantitative isomer distributions as function of temperature are determined without quenching. The addition of one atom of hydrogen does not visibly increase the 'mobility' of the finite nickel substrate. (C) 1998 Published by Elsevier Science B.V. All rights reserved.

引用

页码：366 / 372

页数：7

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