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The generalized gradient approximation （GGA） based on density functional theory（DFT）is used to analyze the structure, bonding and magnetic properties of the transition metal atom doped endohedral fullerene Ni@C20H20. The geometric optimization shows that the Ni atoms situated at the three possible positions off the cage center are all drawn back to the cage center. The binding energy and the energy gap calculations tell us that the cage center is the most thermodynamically and dynamically stable site for the Ni atom. It is discovered from the bonding analysis that the interaction between Ni and the cage could be neglected and the Ni atom keeps its atomic character. The electronic and magnetic properties reveal that the Ni atom with 2μB magnetic moments has no magnetism, while the cage with no magnetism still has no magnetic moment, mainly due to the zero electron transference between the Ni and the cage.
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Keywords:
- C20H20 /
- Ni@C20H20 /
- geometric structure /
- bonding property /
- magnetic property /
- density functional theory
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物理学报. 2009, 58(7): 4567-4572.
doi: 10.7498/aps.58.4567.
内掺过渡金属富勒烯衍生物Ni@C20H20几何结构、成键和电磁性质的密度泛函计算研究
- 收稿日期: 2008-11-06
- 修回日期: 2008-12-24
- 刊出日期: 2009-07-20
English Abstract
Density functional calculations on the structure, bonding and magnetic properties of the transition metal atom doped endohedral fullerene Ni@C20H20
- Received Date:
06 November 2008
- Accepted Date:
24 December 2008
- Published Online:
20 July 2009
Abstract: The generalized gradient approximation （GGA） based on density functional theory（DFT）is used to analyze the structure, bonding and magnetic properties of the transition metal atom doped endohedral fullerene Ni@C20H20. The geometric optimization shows that the Ni atoms situated at the three possible positions off the cage center are all drawn back to the cage center. The binding energy and the energy gap calculations tell us that the cage center is the most thermodynamically and dynamically stable site for the Ni atom. It is discovered from the bonding analysis that the interaction between Ni and the cage could be neglected and the Ni atom keeps its atomic character. The electronic and magnetic properties reveal that the Ni atom with 2μB magnetic moments has no magnetism, while the cage with no magnetism still has no magnetic moment, mainly due to the zero electron transference between the Ni and the cage.
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