A comparative theoretical study on the structural, electronic and nonlinear optical features of B12N12 and Al12N12 nanoclusters with the groups III, IV and V dopants

摘要: Abstract The structural, electronic and nonlinear optical properties of the two important fullerene-like cages B 12 N Al nanostructures with groups III, IV V dopants are investigated through density functional theory (DFT) calculations. It has been found that doping process induces local deformation at bond lengths near site. Natural orbital (NBO) analyses also performed for scrutinizing structural considered nanoclusters. results indicate remarkably narrow energy gap nanocluster. On other hand, although nanocluster is insensitive to III dopants; carbon, silicon germanium extremely reduce this cluster. seems character sensitive it could be adjusted by particular impurity. Moreover induce hyperpolarizability in both Interestingly, replacing aluminum atom carbon one (CAl 11 ) leads an large value 4358.77 a.u., which largest among doped clusters. shows plays role enhancing first