A Theoretical Study on the Influence of Carbon and Silicon Doping on the Structural and Electronic Properties of (BeO) 12 Nanocluster
DOI: 10.1007/S10904-014-0035-Y
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摘要: The influence of carbon and silicon atoms doping on the structural electronic properties (BeO)12 nanocluster is investigated through density functional theory calculations. It has been found that process induces local deformation at bond lengths angles near site. results indicate C or Si decreases energy gap nanocluster. seems character could be adjusted by particular impurity. charge distributions are also analyzed using Atoms in Molecules theory. Natural orbital analyses performed for scrutinizing considered nanoclusters.
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