A Density Functional Theory Study on the Hole Transfer in Fullerene Hydride C_(60)H_2

Ken Tokunaga; Shigekazu Ohmori; Hiroshi Kawabata; Kazumi Matsushige

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A Density Functional Theory Study on the Hole Transfer in Fullerene Hydride C_(60)H_2

机译：富勒烯氢化物C_（60）H_2中空穴转移的密度泛函理论研究

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As a novel and convenient method for modifying the hole-transport property of fullerene C_(60) materials, its hydrogenation, which gives C_(60)H_2, was considered. Firstly, for the analysis of the carrier-transfer mechanism between C_(60)H_2 molecules, th

机译：作为改变富勒烯C_（60）材料的空穴传输性质的一种新颖且方便的方法，考虑了其氢化生成C_（60）H_2的方法。首先，为了分析C_（60）H_2分子之间的载流子转移机理，

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《Japanese journal of applied physics》 |2008年第2issue1期|1089-1093|共5页
作者
Ken Tokunaga; Shigekazu Ohmori; Hiroshi Kawabata; Kazumi Matsushige;
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正文语种 eng
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hole transfer; hole-transport material; fullerene; fullerene hydride; marcus theory; reorganization energy; density functional theory; electron spin resonance; vibronic coupling;

机译：空穴转移空穴传输材料富勒烯富勒烯氢化物马库斯理论重组能源;密度泛函理论;电子自旋共振振动耦合;

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1. Improvement in Hole-Transport Property of Fullerene Materials by Hydrogenation: A Density Functional Theory Study on Fullerene Hydride C_(60)H_4 [J] . Ken Tokunaga, Hiroshi Kawabata, Kazumi Matsushige Japanese journal of applied physics . 2008,第5issue1期

机译：氢化提高富勒烯材料的空穴传输性能：富勒烯氢化物C_（60）H_4的密度泛函理论研究
2. Mono-Hydrogenation of Fullerene Materials: A Density Functional Theory Study on the Properties of Fullerene Mono-Hydrides C_(60)H and C_(70)H [J] . KEN TOKUNAGA, SHIGEKAZU OHMORI, HIROSHI KAWABATA Molecular crystals and liquid crystals . 2011,第539期

机译：富勒烯材料的单加氢：富勒烯单氢化物C_（60）H和C_（70）H的密度泛函理论研究
3. Study of chemically stable/unstable isomers of the fullerene hydrides, C_(60)H_2 and C_(60)H_4, by use of a generalized Pauling bond order method [J] . S. Narita, T. Morikawa, T.-I. Shibuya Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2000,第1a3期

机译：利用广义鲍林键序法研究富勒烯氢化物C_（60）H_2和C_（60）H_4的化学稳定/不稳定异构体
4. A density functional study of hydrogen storage in Li decorated C_(20) fullerene [C] . Rakesh K. Sahoo, Shakti S. Ray, Sridhar Sahu International Conference on Multifunctional Materials . 2020

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A Density Functional Theory Study on the Hole Transfer in Fullerene Hydride C_(60)H_2

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