https://scholars.lib.ntu.edu.tw/handle/123456789/573490
標題: | Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT | 作者: | Qing Deng JENG-DA CHAI |
公開日期: | 2019 | 卷: | 4 | 期: | 10 | 起(迄)頁: | 14202-14210 | 來源出版物: | ACS Omega | 摘要: | Reliable prediction of the properties of nanosystems with radical nature has been tremendously challenging for common computational approaches. Aiming to overcome this, we employ thermally-assisted-occupation density functional theory (TAO-DFT) to investigate various electronic properties (e.g., singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, symmetrized von Neumann entropy, active orbital occupation numbers, and visualization of active orbitals) associated with a series of triangle-shaped graphene nanoflakes with n fused benzene rings at each side (denoted as n-triangulenes), which can be extended from triangulene. According to our TAO-DFT results, the ground states of n-triangulenes are singlets for all the values of n studied (n = 3, 5, 7, 9,..., and 21). Moreover, the larger the values of n, the more significant the polyradical nature of n-triangulenes. There are approximately (n - 1) unpaired electrons for the ground state of n-triangulene. The increasing polyradical nature of the larger n-triangulenes should be closely related to the fact that the active orbitals tend to be mainly concentrated at the periphery of n-triangulenes, apparently increasing with the molecular size. Copyright ? 2019 American Chemical Society. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85071721415&doi=10.1021%2facsomega.9b01259&partnerID=40&md5=e264f64e3d17ef23c6fb57cce724d208 https://scholars.lib.ntu.edu.tw/handle/123456789/573490 |
ISSN: | 24701343 | DOI: | 10.1021/acsomega.9b01259 |
顯示於: | 物理學系 |
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