Walsh, A; Woodley, SM; (2010) Evolutionary structure prediction and electronic properties of indium oxide nanoclusters. PHYS CHEM CHEM PHYS , 12 (30) 8446 - 8453. 10.1039/c0cp00056f.
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Indium sesquioxide is widely used as a transparent conducting oxide in modern optoelectronic devices; the rising cost of indium has generated interest in the nanoscale properties of In2O3, and questions arise as to the nature of its physicochemical properties below the bulk regime. We report the stable and metastable stoichiometric clusters of (In2O3)(n), where n = 1-10, as predicted from an evolutionary search within the classical interatomic potential and quantum density functional energy landscapes. In contrast to the paradigm set by ZnO, which favours high symmetry bubble-like structures, the In2O3 nanoclusters are found to tend towards dense, low symmetry structures approaching the bulk system at remarkably small molecular masses. Electronic characterisation is performed at the hybrid density functional and many-body GW levels to obtain accurate predictions of the spectroscopic properties, with mean values of the ionisation potentials and electron affinities calculated as 7.7 and 1.7 eV, respectively.
|Title:||Evolutionary structure prediction and electronic properties of indium oxide nanoclusters|
|Keywords:||TRANSPARENT CONDUCTING OXIDES, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, GENETIC ALGORITHM, SEMICONDUCTORS, NANOPARTICLES|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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