A Theoretical Study on the Influence of Carbon and Silicon Doping on the Structural and Electronic Properties of (BeO)12 Nanocluster

The influence of carbon and silicon atoms doping on the structural and electronic properties of the (BeO)₁₂ nanocluster is investigated through density functional theory calculations. It has been found that doping process induces local deformation at bond lengths and angles near the doping site. The results indicate that C or Si doping decreases the energy gap of the (BeO)₁₂ nanocluster. It seems that the electronic character of the (BeO)₁₂ nanocluster could be adjusted by particular impurity. The electronic charge distributions are also analyzed using Atoms in Molecules theory. Natural bond orbital analyses are also performed for scrutinizing the structural properties of the considered nanoclusters.