Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20 (M= Sc--Ni)

doi:10.1088/1674-1056/19/3/033604

中国物理B ›› 2010, Vol. 19 ›› Issue (3): 33604-033604.doi: 10.1088/1674-1056/19/3/033604

Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C₂₀F₂₀ (M= Sc--Ni)

唐春梅¹, 朱卫华¹, 邓开明²

(1)College of Science, Hohai University, Nanjing 210098, China; (2)Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China

收稿日期:2009-03-02 修回日期:2009-05-05 出版日期:2010-03-15 发布日期:2010-03-15
基金资助:
Project supported by the Research Starting Foundation of Hohai University (Grant No. 2084/40801130), the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311), the Excellent Innovation Personal Support Plan of Hohai University, the Basic Scientific Research Foundation of National Central, and the Special Foundation of the Natural Natural Science (Grant No. 10947132).

Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C₂₀F₂₀ (M= Sc--Ni)

Tang Chun-Mei(唐春梅)^a)^†, Zhu Wei-Hua(朱卫华)^a), and Deng Kai-Ming(邓开明)^b)

^a College of Science, Hohai University, Nanjing 210098, China; ^b Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China

Received:2009-03-02 Revised:2009-05-05 Online:2010-03-15 Published:2010-03-15
Supported by:
Project supported by the Research Starting Foundation of Hohai University (Grant No. 2084/40801130), the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311), the Excellent Innovation Personal Support Plan of Hohai University, the Basic Scientific Research Foundation of National Central, and the Special Foundation of the Natural Natural Science (Grant No. 10947132).

摘要/Abstract

摘要： This paper uses the generalised gradient approximation based on density functional theory to analyse the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C₂₀F₂₀ (M= Sc--Ni). The geometric optimization shows that the cage centre is the most stable position for M, forming the structure named as M@C₂₀F₂₀-4. The inclusion energy, zero-point energy, and energy gap calculations tell us that Ni@C₂₀F₂₀-4 should be thermodynamically and kinetically stablest. M@C₂₀F₂₀-4 (M= Sc--Co) possesses high magnetic moments varied from 1 to 6~μ_B, while Ni@C₂₀F₂₀-4 is nonmagnetic. The Ni--C bond in Ni@C₂₀F₂₀-4 contains both the covalent and ionic characters.

Abstract: This paper uses the generalised gradient approximation based on density functional theory to analyse the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C₂₀F₂₀ (M = Sc--Ni). The geometric optimization shows that the cage centre is the most stable position for M, forming the structure named as M@C₂₀F₂₀-4. The inclusion energy, zero-point energy, and energy gap calculations tell us that Ni@C₂₀F₂₀-4 should be thermodynamically and kinetically stablest. M@C₂₀F₂₀-4 (M = Sc--Co) possesses high magnetic moments varied from 1 to 6 μ_B, while Ni@C₂₀F₂₀-4 is nonmagnetic. The Ni--C bond in Ni@C₂₀F₂₀-4 contains both the covalent and ionic characters.

Key words: M@C₂₀F₂₀, transition metal, magnetic property, density functional

中图分类号: (Structure of fullerenes and related hollow and planar molecular structures)

61.48.-c

71.20.Tx (Fullerenes and related materials; intercalation compounds) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 75.30.Cr (Saturation moments and magnetic susceptibilities) 36.40.Cg (Electronic and magnetic properties of clusters)

唐春梅, 朱卫华, 邓开明. Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C₂₀F₂₀ (M= Sc--Ni)[J]. 中国物理B, 2010, 19(3): 33604-033604.

Tang Chun-Mei(唐春梅), Zhu Wei-Hua(朱卫华), and Deng Kai-Ming(邓开明). Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C₂₀F₂₀ (M= Sc--Ni)[J]. Chin. Phys. B, 2010, 19(3): 33604-033604.

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Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C₂₀F₂₀ (M= Sc--Ni)

Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C₂₀F₂₀ (M= Sc--Ni)

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