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Computational Cogitation of C n @Al 12 Clusters
Author(s) -
Irving Benjamin J.,
Naumkin Fedor Y.
Publication year - 2015
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402436
Subject(s) - icosahedral symmetry , nanoclusters , cluster (spacecraft) , chemistry , crystallography , ionization , dissociation (chemistry) , density functional theory , electron shell , relaxation (psychology) , binding energy , electron affinity (data page) , ionization energy , moiety , chemical physics , computational chemistry , atomic physics , molecule , stereochemistry , ion , organic chemistry , social psychology , psychology , physics , computer science , programming language
A variety of novel C n Al 12 core–shell nanoclusters have been investigated using density functional calculations. A series of C n cores ( n =1–4) have been encapsulated by icosahedral Al 12 , with characteristic physical properties (energetics and stabilities, ionisation energies, electron affinities) calculated for each cluster. Other isomers, with the C n moiety bound externally to the Al 12 shell, have also been studied. For both series, a peak in stability was found for n (C)=2, a characteristic that appears to be inextricably linked with the relaxation of the constituent parts upon dissociation. Analysis of trends for ionisation energies and electron affinities includes evaluation of contributions from the carbon and aluminium components, which highlights the effects of composition and morphology on cluster properties.