https://scholars.lib.ntu.edu.tw/handle/123456789/626559
標題: | Electronic Properties of Hexagonal Graphene Quantum Rings from TAO-DFT | 作者: | Chen, Chi-Chun JENG-DA CHAI |
關鍵字: | TAO-DFT; electronic properties; hexagonal graphene quantum rings; polyradical nature | 公開日期: | 9-十一月-2022 | 出版社: | MDPI | 卷: | 12 | 期: | 22 | 來源出版物: | Nanomaterials (Basel, Switzerland) | 摘要: | The reliable prediction of electronic properties associated with graphene nanosystems can be challenging for conventional electronic structure methods, such as Kohn-Sham (KS) density functional theory (DFT), due to the presence of strong static correlation effects in these systems. To address this challenge, TAO (thermally assisted occupation) DFT has been recently proposed. In the present study, we employ TAO-DFT to predict the electronic properties of n-HGQRs (i.e., the hexagonal graphene quantum rings consisting of n aromatic rings fused together at each side). From TAO-DFT, the ground states of n-HGQRs are singlets for all the cases investigated (n = 3-15). As the system size increases, there should be a transition from the nonradical to polyradical nature of ground-state n-HGQR. The latter should be intimately related to the localization of active TAO-orbitals at the inner and outer edges of n-HGQR, which increases with increasing system size. |
URI: | https://scholars.lib.ntu.edu.tw/handle/123456789/626559 | ISSN: | 2079-4991 | DOI: | 10.3390/nano12223943 |
顯示於: | 物理學系 |
在 IR 系統中的文件,除了特別指名其著作權條款之外,均受到著作權保護,並且保留所有的權利。