盆地跳跃蒙特卡罗中的新算法用于寻找一元和二元金属纳米团簇的全局最小结构。

New algorithm in the basin hopping Monte Carlo to find the global minimum structure of unary and binary metallic nanoclusters.

作者信息

Kim Hyoung Gyu, Choi Si Kyung, Lee Hyuck Mo

机构信息

Department of Materials Science and Engineering, KAIST, Gusung-dong 373-1, Yusung-gu, Daejeon 305-701, South Korea.

出版信息

J Chem Phys. 2008 Apr 14;128(14):144702. doi: 10.1063/1.2900644.

DOI:10.1063/1.2900644

PMID:18412466

Abstract

The basin-hopping Monte Carlo algorithm was modified to more effectively determine a global minimum structure in pure and binary metallic nanoclusters. For a pure metallic Ag55 nanocluster, the newly developed quadratic basin-hopping Monte Carlo algorithm is 3.8 times more efficient than the standard basin-hopping Monte Carlo algorithm. For a bimetallic Ag42Pd13 nanocluster, the new algorithm succeeds in finding the global minimum structure by 18.3% even though the standard basin-hopping Monte Carlo algorithm fails to achieve it.

摘要

对盆地跳跃蒙特卡罗算法进行了改进，以便更有效地确定纯金属和二元金属纳米团簇中的全局最小结构。对于纯金属Ag55纳米团簇，新开发的二次盆地跳跃蒙特卡罗算法的效率比标准盆地跳跃蒙特卡罗算法高3.8倍。对于双金属Ag42Pd13纳米团簇，即使标准盆地跳跃蒙特卡罗算法未能找到全局最小结构，新算法仍成功找到了该结构，成功率为18.3%。