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5. A theoretical study of Tcn and Tcn@C70 endohedral metalofullerenes

A theoretical study of Tcn and Tcn@C70 endohedral metalofullerenes

来源 :International Conference on Nanoscience & Technology,China 2 | 被引量 : 0次 | 上传用户：pollyzhang15

【摘 要】

：

Ab initio spin-density-functional calculations have been performed to study the equilibrium structural, electronic, and magnetic properties of Tcn and Tcn@C70 endohedral metalofullerenes (EMFs).Our re

【作 者】

：

Lijin Zeng Ke Deng 

【机 构】

：

National Center for Nanoscience and Technology,China,Beijing 100190,China

【出 处】

：

International Conference on Nanoscience & Technology,China 2

【发表日期】

：

2013年3期

【关键词】

：

Density functional theory (DFT) Endohedral metalofullerenes (EMFs) Tcn@C70 VASP 

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　　Ab initio spin-density-functional calculations have been performed to study the equilibrium structural, electronic, and magnetic properties of Tcn and Tcn@C70 endohedral metalofullerenes (EMFs).Our results indicate that C70 can encapsulate Tcn clusters with up to n=9 atoms.

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