Electronic properties of the coronene series from thermally-assisted-occupation density functional theory.

ABSTRACT: To fully utilize the great potential of graphene in electronics, a comprehensive understanding of the electronic properties of finite-size graphene flakes is essential. While the coronene series with n fused benzene rings at each side (designated as n-coronenes) are possible structures for opening a band gap in graphene, their electronic properties are not yet fully understood. Nevertheless, because of their radical character, it remains very difficult to reliably predict the electronic properties of the larger n-coronenes with conventional computational approaches. In order to circumvent this, the various electronic properties of n-coronenes (n = 2-11) are investigated using thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, <

SUBMITTER: Yeh CN 

PROVIDER: S-EPMC9087050 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature