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The density functional calculations on the structural and electronic properties of the endohedral fullerene dimer (N2@C60)2 |
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| Authors: | Gao Hong Zhu Wei-Hu Tang Chun-Mei Geng Fang-Fang Yao Chang-D Xu Yun-Ling and Deng Kai-Ming |
| Institution: | College of Science, Hohai University, Nanjing 210098, China;College of Science, Hohai University, Nanjing 210098, China;College of Science, Hohai University, Nanjing 210098, China;College of Science, Hohai University, Nanjing 210098, China;College of Science, Hohai University, Nanjing 210098, China;College of Science, Hohai University, Nanjing 210098, China;Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China |
| Abstract: | The generalised gradient approximation based on density functional theory is used to study the structural and electronic properties of the endohedral fullerene dimer (N2@C60)2. Four N atoms sit at the cage centres in the form of two N_2 molecules. The density of states and Mulliken charge analysis explore that the energy levels from -6 to -10 eV are mainly influenced by the N2 molecules. |
| Keywords: | (C60)2 (N2@C60)2 dimer electronic property density functional |
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