TAO-DFT Study on the Electronic Properties of Diamond-Shaped Graphene Nanoflakes.

ABSTRACT: At the nanoscale, it has been rather troublesome to properly explore the properties associated with electronic systems exhibiting a radical nature using traditional electronic structure methods. Graphene nanoflakes, which are graphene nanostructures of different shapes and sizes, are typical examples. Recently, TAO-DFT (i.e., thermally-assisted-occupation density functional theory) has been formulated to tackle such challenging problems. As a result, we adopt TAO-DFT to explore the electronic properties associated with diamond-shaped graphene nanoflakes with n = 2-15 benzenoid rings fused together at each side, designated as n-pyrenes (as they could be expanded from pyrene). For all the n values considered, n-pyrenes are ground-state singlets. With increasing the size of n-pyrene, the sing

SUBMITTER: Huang HJ 

PROVIDER: S-EPMC7353095 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature