Open AccessAtomistic and electronic structure of (X 2 O 3 ) n nanoclusters; n =1–5, X=B, Al, Ga, In and Tl
Author(s) -
Scott M. Woodley
Publication year - 2011
Publication title -
proceedings - royal society. mathematical, physical and engineering sciences
Language(s) - English
Resource type - Journals
eISSN - 1471-2946
pISSN - 1364-5021
DOI - 10.1098/rspa.2011.0009
Subject(s) - nanoclusters , electronic structure , density functional theory , metastability , gallium , ionization energy , cluster (spacecraft) , indium , atomic physics , electron affinity (data page) , materials science , chemistry , crystallography , computational chemistry , ionization , physics , nanotechnology , ion , molecule , organic chemistry , computer science , programming language , metallurgy
The stable and metastable, as measured using an all-electron density functional theory approach, stoichiometric clusters of boron, aluminium, gallium, indium and thallium oxide are reported. Initial candidate structures were found using an evolutionary algorithm to search the energy landscape, defined using classical interatomic potentials, for alumina and india followed by data mining or rescaling. Characterization of the refined structures was performed by electronic structure techniques at the hybrid density functional and many-body GW levels of theory. We make accurate predictions of the spectroscopic properties represented by mean ionization potentials of 11.4, 9.9, 9.8, 8.8 and 8.4 eV and electron affinities of 0.05, 1.1, 1.6, 1.9 and 2.5 eV for boria, alumina, gallia, india and thallia, respectively. The changes in the global minima, atomistic and electronic properties with respect to the cluster and cation size are discussed.