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Theoretical study of the stability and properties of magic numbers ( m = 5, n = 2) and ( m = 6, n = 3) of bimetallic bismuth‐copper nanoclusters; Bi m Cu n
Author(s) -
Miralrio Alan,
HernándezHernández Arturo,
PescadorRojas Jose A.,
Sansores Enrique,
LópezPérez Pablo A.,
MartínezFarías Francisco,
Rangel Cortes Eduardo
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25449
Subject(s) - nanoclusters , bimetallic strip , bismuth , cationic polymerization , copper , chemistry , magic (telescope) , electronic structure , density functional theory , chemical physics , computational chemistry , atomic physics , metal , physics , quantum mechanics , organic chemistry
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 Bi 6 Cu 3 and Bi 5 Cu 2 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.