DFT calculations of plutonium-doped conical nanocarbons: Exploring structural and electronic features

Abstract

By the importance of performing investigations on developing characteristic features of nano-based materials for assigning their further applications, this work was done to recognize such features for plutonium (Pu)-doped conical nanocarbons materials. Density functional theory (DFT) calculations were performed for providing information of this work. Three models of conical nanocarbons with disclination angles of 120, 180, and 240 degrees were investigated, in which the Pu atom was doped at the apex of conical structure yielding the models of PuNC120, PuNC180, and PuNC240. Accordingly, formations of four, three, and two PU–C chemical bonds were examined by considering such models systems. The results indicated the PuNC120 with four Pu–C bonds was the distinguished model of this work showing remarkable electronic and conductivity features. As a consequence, the models systems were recognized based on the structural and electronic features to be designated for further applications.