Theoretical Investigation of electronic properties of a Group of Transition Metal-Decorated B۱۲N۱۲ Nanocages

BN nanostructures are a promising group of materials with different technical applications. In thisstudy, the electronic characteristics of a group of B۱۲N۱۲ nanocages modified by transition metals have beenstudied using the DFT approach. Population analysis has been performed to investigate the role of transitionmetal in the delocalization of electronic charge on the surface of nanostructures.

کلیدواژه ها:

B۱۲N۱۲ nanocage ، DFT (Density Functional Theory) ، electronic characteristics