Effect of Passivation on Stability and Electronic Structure of Bulk-like ZnO Clusters.

ABSTRACT: Electronic structure of nearly stoichiometric and nonstoichiometric clusters of ZnO having bulk-like wurtzite geometry passivated with fictitious hydrogen atoms are comparatively analyzed for structural evolution using density functional theory-based electronic structure calculations. A parameter, average binding energy per atomic number (ABE-number), is introduced for better insight of structural evolution. The stability of a cluster is determined by binding energy per atom and ABE-number, whereas structural evolution on the basis of spin-polarized energy spectrum is studied via site projected partial density of states (l-DOS). The overall structural evolution is mapped for bare and passivated ZnO clusters to l-DOS. The study has established a correlation between the stability of clusters

SUBMITTER: Gaikwad PV 

PROVIDER: S-EPMC6644822 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature