| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Can the Fullerene C80 Encage the Tetrahedral Td-N4? A Density Functional Study |
| Can the Fullerene C80 Encage the Tetrahedral Td-N4? A Density Functional Study |
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1College of Science, Hohai University, Nanjing 2100982Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094 |
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| Cite this article: |
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TANG Chun-Mei, ZHU Wei-Hua, DENG Kai-Ming 2009 Chin. Phys. Lett. 26 096101 |
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Abstract
The generalized gradient approximation based on density functional theory is used to study the structural, electronic and magnetic properties of the endohedral complex of C80 with tetrahedral Td-N4. The most unstable Ih-C80 can most effectively stabilize the N4 molecule, similar to the case of Ih-N4@C60 [Structural Chemistry 16(2005)567]. It is worth noting that the cage becomes nonmagnetic due to the encaging of N4.
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| Keywords:
61.48.-c
71.20.Tx
74.25.Jb
71.15.Mb
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Received: 23 March 2009
Published: 28 August 2009
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| PACS: |
61.48.-c
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(Structure of fullerenes and related hollow and planar molecular structures)
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71.20.Tx
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(Fullerenes and related materials; intercalation compounds)
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74.25.Jb
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(Electronic structure (photoemission, etc.))
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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