Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20 （M = Sc-Ni）
- ISSN号：1674-1056
- 期刊名称：《中国物理B：英文版》
- 时间：0
- 分类：O641.121[理学—物理化学;理学—化学] TB34[一般工业技术—材料科学与工程]
- 作者机构：[1]College of Science, Hohai University, Nanjing 910098, China, [2]Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China
- 相关基金：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）.
关键词：
密度泛函计算, 过渡金属原子, 几何结构, 原子掺杂, 富勒烯, 3d, 性能, 镍, M@C20F20, transition metal, magnetic property, density functional
中文摘要：
Corresponding author. E-mail： tcmnj@163.com
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