New lowest energy sequence of Marks' decahedral Lennard-Jones clusters containing up to 10 000 atoms

被引：15

作者：

Jiang, HY ^{[1
]}

Cai, WS ^{[1
]}

Shao, XG ^{[1
]}

机构：

[1] Univ Sci & Technol China, Dept Chem, Hefei 230026, Anhui, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2003年 / 107卷 / 21期

关键词：

D O I：

10.1021/jp0342327

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 method for constructing Marks' decahedral lattice for the studies of Lennard-Jones cluster structures is proposed. With the proposed method, clusters with Marks' decahedral structure are studied up to the size 10 000. By comparing the energies of these Marks' decahedral structures, the growth sequences with different structural characteristics, denoted by the term "family", are investigated. It is found that the structures with lowest energies are not always attributed to the even families; odd families also provide the structures with lowest energies. Therefore, a new lowest energy sequence is proposed.

引用

页码：4238 / 4243

页数：6

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