The importance of global minimization and adequate theoretical tools for cluster optimization:: the Ni6 cluster case

被引：23

作者：

Ruette, F

González, C

机构：

[1] Ctr Quim IVIC, Lab Quim Computac, Caracas, Venezuela

[2] NIST, Phys & Chem Properties Div, Gaithersburg, MD 20899 USA

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 359卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(02)00733-9

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 Monte Carlo simulated annealing (MCSA) algorithm using parallel processing has been employed in quantum parametric method in order to full optimize the Ni-6 cluster. Results obtained from this procedure show that the same trend is reproduced by standard DFT optimization calculations. However, results do not correspond with the octahedral geometry reported in several theoretical DFT calculations and for classical global minimization techniques. Different structures close in energy are found here, as the most stable ones: pentagonal pyramid (PPY) and capped trigonal bipyramid (CTB). (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：428 / 433

页数：6

共 30 条

[1] Geometrical structure and magnetism of nickel clusters [J].