Structure and electronic properties of PbnM (M=C, Al, In, Mg, Sr, Ba, and Pb; n=8, 10, 12, and 14) clusters: theoretical investigations based on first principles calculations.

摘要: A systematic theoretical study of the PbnM (M=C, Al, In, Mg, Sr, Ba, and Pb; n=8, 10, 12, 14) clusters have been investigated to explore effect impurity atoms on structure electronic properties lead clusters. The calculations were carried out using density functional theory with generalized gradient approximation for exchange-correlation potential. Extensive search based large numbers initial configurations has locate stable isomers results revealed that location atom depends nature interaction between host cluster size atom. Whereas, smaller than Pb favor occupy endohedral position, larger form exohedral capping cluster. stability these analyzed average binding energy, energy atoms, gap highest occupied lowest unoccupied levels (HLG). Based energetics, it is found p-p dominates over s-p interact more strongly. analysis suggests that, while substitution by C or Al enhances Pbn clusters, Mg lowers stability. Further investigations reveal interplay atomic crucial understand reveals widens HLG, all other elements reduce