Study of the stability of small AuRh clusters found by a Genetic Algorithm methodology

被引：17

作者：

Buendia, Fernando ^{[1
]}

Vargas, Jorge A. ^{[1
]}

Johnston, Roy L. ^{[2
]}

Beltran, Marcela R. ^{[1
]}

机构：

[1] Univ Nacl Autonoma Mexico, Inst Invest Mat, Apartado Postal 30-360, Mexico City 04510, DF, Mexico

[2] Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2017年 / 1119卷

基金：

英国工程与自然科学研究理事会;

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; GOLD CLUSTERS; AB-INITIO; GAS-PHASE; STRUCTURAL EVOLUTION; ELECTRONIC-STRUCTURE; GLOBAL OPTIMIZATION; METALS;

D O I：

10.1016/j.comptc.2017.09.008

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 comparative theoretical study has been performed on AumRhn, (6 <= m + n <= 10) clusters in the gas phase. The combined use of Density Functional Theory (DFT) calculations and the Mexican Enhanced Genetic Algorithm (MEGA) has been employed to efficiently explore the potential energy surface. Our results show interesting structural changes, such as the 2D-3D transformation on varying the AumRhn composition. New structures of high stability are obtained when compared with either gold or rhodium pure clusters. The results show that the cluster properties exhibit different kind of dependencies on both the Au:Rh ratio and the cluster size. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：51 / 58

页数：8

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