DFT study of the structures and energetics of 98-atom AuPd clusters
DFT study of the structures and energetics of 98-atom AuPd clusters
复制标题
DOI：
10.1039/c2nr32517a
复制
发表时间：
2013-01-01
期刊：
影响因子：
6.7
通讯作者：
Johnston, Roy L.
中科院分区：
文献类型：
--
作者：
Bruma, Alina;Ismail, Ramli;Johnston, Roy L.
使用遗传算法全局优化技术和 Gupta 经验势（比较三种不同的势参数化）研究 98 原子 AuPd 纳米团簇的能量、结构和偏析，然后使用密度泛函理论 (DFT) 计算进行局部最小化。采用壳优化程序算法来研究高度对称的利里四面体 (LT) 结构的能量学，并使用盆地跳跃蒙特卡罗方法对许多结构基序的化学排序进行优化。尽管发现经验势之一有利于 LT 结构，但表明 Marks Decahedral 和混合 FCC-HCP 图案在 DFT 水平上能量最低。
The energetics, structures and segregation of 98-atom AuPd nanoclusters are investigated using a genetic algorithm global optimization technique with the Gupta empirical potential (comparing three different potential parameterisations) followed by local minimizations using Density Functional Theory (DFT) calculations. A shell optimization program algorithm is employed in order to study the energetics of the highly symmetric Leary Tetrahedron (LT) structure and optimization of the chemical ordering of a number of structural motifs is carried out using the Basin Hopping Monte Carlo approach. Although one of the empirical potentials is found to favour the LT structure, it is shown that Marks Decahedral and mixed FCC-HCP motifs are lowest in energy at the DFT level.