Con-xMnx(n=0~9, x=0~9)团簇的结构演化和电磁性质研究

高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (11(1)): 42.

Co_n-xMn_x(n=0~9, x=0~9)团簇的结构演化和电磁性质研究

代小红, 袁宏宽, 陈洪

西南大学物理科学与技术学院, 重庆 400715

收稿日期:2009-07-28 出版日期:2009-11-30 发布日期:2009-11-30
通讯作者: 陈洪, 男, 博士, 教授, 主要从事理论物理研究. E-mail: chenh@swu.cn
基金资助:
重庆自然科学基金(批准号: 2008BB4253)和西南大学发展基金项目(批准号: SWUF2007012)资助.

Structural, Electronic and Magnetic Properties of Co_n-xMn_x(n=0—9, x=0—9) Clusters for Density Functional Calculations

DAI Xiao-Hong, YUAN Hong-Kuan, CHEN Hong*

School of physical science and Technolgy, Southwest University, Chongqing 400715, China

Received:2009-07-28 Online:2009-11-30 Published:2009-11-30
Contact: CHEN Hong. E-mail: chenh@swu.cn
Supported by:
重庆自然科学基金(批准号: 2008BB4253)和西南大学发展基金项目(批准号: SWUF2007012)资助.

摘要/Abstract

摘要：

采用密度泛函理论框架下的广义梯度近似(DFT/GGA), 研究了Co_n-xMn_x(n=0~9, x=0~9)团簇的结构演化、电子结构及磁性. 结果表明, Mn掺杂将降低CoMn团簇的稳定性, Co和Mn原子在团簇结构中趋于分散分布. Mn和Co原子的局域磁矩受团簇尺寸、局域结构和掺杂浓度等因素的影响不大, 但原子间的磁序却与这些因素有明显的依赖关系. 低Mn浓度的CoMn团簇主要表现为铁磁性特征, Mn原子替代Co原子仅带来团簇约2μ_B/atom的磁矩增量; 而高浓度Mn掺杂的团簇原子间存在较强的反铁磁序耦合.

关键词: CoMn团簇; 密度泛函理论; 结构演化; 磁性

Abstract:

The density functional theory method was taken to study the structural evolution, electronic structures, and magnetic properties of Co_n-xMn_x(n=0—9, x=0—9) clusters. The results show that stabilities of CoMn clusters decrease with the increase of Mn concentration, and Co and Mn atoms tend to mix in structures to form more stable Co—Mn bonds. Cluster size, local structural environment, and Mn doping concentration have less effect on Co and Mn atomic magnetic moments, but magnetic ordering is sensitive to them. In low Mn doping CoMn clusters, clusters usually represent ferromagnetic coupling and about 2μ_B enhancement occurs as one Mn substitutes for one Co atom, whereas, intense antiferromagnetic coupling exists in high Mn doping CoMn

Key words: CoMn cluster; Density functional theory; Geometric evolution; Magnetism

TrendMD:

代小红, 袁宏宽, 陈洪. Co_n-xMn_x(n=0~9, x=0~9)团簇的结构演化和电磁性质研究. 高等学校化学学报, 2009, 30(11(1)): 42.

DAI Xiao-Hong, YUAN Hong-Kuan, CHEN Hong*. Structural, Electronic and Magnetic Properties of Co_n-xMn_x(n=0—9, x=0—9) Clusters for Density Functional Calculations. Chem. J. Chinese Universities, 2009, 30(11(1)): 42.

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