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${it Ab initio}$ LC-DFT study of graphene, multilayer graphenes and graphite

LC-DFT法によるグラフェン,多層グラフェン及びグラファイトの第1原理計算

Avramov, P.; 境 誠司; 圓谷 志郎; 松本 吉弘; 楢本 洋*

Avramov, P.; Sakai, Seiji; Entani, Shiro; Matsumoto, Yoshihiro; Naramoto, Hiroshi*

Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ${it ab initio}$ HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well.

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パーセンタイル:38.02

分野:Chemistry, Physical

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