The Electronic Structures of Nickel-Palladium Alloy Clusters: A Density Functional Theory Study

被引：4

作者：

Frank, Hilliary ^{[1
]}

Joseph, Wildy ^{[1
]}

McGregor, Donna ^{[1
,2
]}

Lopez, Gustavo E. ^{[1
,2
]}

机构：

[1] CUNY, Lehman Coll, Dept Chem, Bronx, NY 10468 USA

[2] CUNY, Grad Ctr, PhD Program Chem, New York, NY 10016 USA

来源：

CHEMISTRY LETTERS | 2018年 / 47卷 / 04期

基金：

美国国家科学基金会;

关键词：

Metal-alloy clusters; Density functional theory; Electronic properties; HYDROGEN-STORAGE; SYSTEMS;

D O I：

10.1246/cl.171118

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure of nickel-palladium (Ni-Pd) alloy clusters of the form NixPdy, where x + y = 7, 13, 55, and 147, and y = x-1, was determined using density functional theory (DFT). For the 7- and 13-atom clusters the lowest energy structures are those that maximize the number of Ni-Pd interactions and they behave as quantum dots. For the 55- and 147-atom clusters, the segregated structure is the most stable isomer and they exhibit metallic character.

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页码：458 / 460

页数：3

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