Theoretical study of the stability and properties of magic numbers (m=5, n=2) and (m=6, n=3) of bimetallic bismuth-copper nanoclusters; Bim Cun

被引：4
作者：
Miralrio, Alan [1 ]
Hernandez-Hernandez, Arturo [2 ]
Pescador-Rojas, Jose A. [2 ]
Sansores, Enrique [1 ]
Lopez-Perez, Pablo A. [2 ]
Martinez-Farias, Francisco [2 ]
Rangel Cortes, Eduardo [2 ]
机构：
[1] Univ Nacl Autonoma Mexico, Inst Invest Mat, Cryogen & Solid State, Mexico City 04510, DF, Mexico
[2] Univ Autonoma Estado Hidalgo, Energet Syst & Adv Mat, Escuela Super Apan, Carretera Apan Calpulalpan Km 8, Apan 43920, Hidalgo, Mexico
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2017年 / 117卷 / 24期
关键词：
bismuth-copper; magic numbers; nanoclusters; AB-INITIO; MAGNETIC-PROPERTIES; TETRAMER CU-4; CLUSTERS; TRANSITION; HYPERPOLARIZABILITY; POLARIZABILITY; SPECTROSCOPY; GEOMETRIES; BINARY;
D O I：
10.1002/qua.25449
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：
Inspired by the experimental discovery of magic numbers we present a first study using density functional theory for the structure and properties of neutral and cationic Bi6Cu3 and Bi5Cu2 clusters. Our results confirm predictions based on Wade's rules. The closed electron shells, characteristic of cationic clusters help impose enhanced stability, while also complying with Wade's rules. Charge distribution analysis, as well as electrostatic potential maps show that in almost all cases, Bi atoms donate charges to Cu atoms. According to the analysis of condensed Fukui indices, Cu atoms inside both clusters are not reactive. Contrastingly, Bi atoms are reactive and may be targeted by different types of attack. This study of the electronic properties may thus help to determine experimental strategies with the capacity to enhance the synthesis of catalysts.
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页数：14
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