The density functional calculations on the structural and electronic properties of the endohedral fullerene dimer (N2@C60)2

doi:10.1088/1674-1056/19/11/113602

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 N₂ 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

Received: 03 February 2010
Revised: 30 March 2010
Accepted manuscript online:

PACS:	31.15.E-
	36.40.Cg	(Electronic and magnetic properties of clusters)

Fund: Project supported by the Special Foundation of National Natural Science (Grant No. 10947132), the Fundamental Research Funds for the Central Universities, the Research Starting Foundation of Hohai University (Grant No. 2084/40801130), the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311), and the Excellent Innovation Personal Support Plan of Hohai University.

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Gao Hong(高虹), Zhu Wei-Hua(朱卫华), Tang Chun-Mei(唐春梅), Geng Fang-Fang(耿芳芳), Yao Chang-Da(姚长达), Xu Yun-Ling(徐云玲), and Deng Kai-Ming(邓开明) The density functional calculations on the structural and electronic properties of the endohedral fullerene dimer (N₂@C₆₀)₂ 2010 Chin. Phys. B 19 113602

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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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The density functional calculations on the structural and electronic properties of the endohedral fullerene dimer (N₂@C₆₀)₂