| 3d系列 (TM)4 团簇的结构和磁性 |
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| 引用本文： | 吕瑾,许小红,武海顺. 3d系列 (TM)4 团簇的结构和磁性[J]. 物理学报, 2004, 53(4): 1050-1055 |
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| 作者姓名： | 吕瑾 许小红 武海顺 |
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| 作者单位： | 山西师范大学化学与材料科学学院,临汾 041004 |
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| 基金项目： | 教育部高等学校骨干教师资助计划，山西省自然科学基金 (批准号 :2 0 0 1 1 0 1 5)资助课题~~ |
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| 摘 要： | 基于第一性原理，在密度泛函理论下，用局域自旋密度近似(LSDA)和广义梯度近似(GGA)对(TM)4团簇的所有几何构型进行优化、能量、频率和磁性计算.确定出3d系列(TM)4团簇的基态构型，对其磁性、结合能和平均原子间距作了系统的研究，得出在3d系列(TM)4团簇中，Mn4的局域磁矩最大，V4的局域磁矩最小，并且除Cr4在LSDA和GGA均为反铁磁性耦合及GGA下的V关键词：4团簇')" href="#">(TM)4团簇基态构型结合能局域磁矩平均原子间距
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| 关 键 词： | (TM)4团簇 基态构型 结合能 局域磁矩 平均原子间距 |
| 收稿时间： | 2003-05-29 |
Structure and magnetism of 3d series (TM)4 clusters |
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| Lü Jin,Xu Xiao-Hong,Wu Hai-Shun. Structure and magnetism of 3d series (TM)4 clusters[J]. Acta Physica Sinica, 2004, 53(4): 1050-1055 |
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| Authors: | Lü Jin Xu Xiao-Hong Wu Hai-Shun |
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| Abstract: | Based on the first-principle, we optimize all geometric structures of (TM) 4 c lusters, calculate the energy, frequency and magnetism of (TM) 4 clusters by us ing the local spin density approximation(LSDA) and generalized gradient approxim ation(GGA) density functional theory. We confirm the ground-state structures of (TM) 4 clusters, study their magnetism, binding energy and average interatomic distance systematically, and find that in the 3d series (TM) 4 clusters, the l o cal magnetic moment of Mn 4 cluster is the largest, that of the V 4 cluster is the weakest. Except that the Cr 4 cluster in LSDA and GGA shows anti-ferromag netic coupling,and the V 4 cluster in GGA shows also anti-ferromagnetic coupl ing, other clusters all show ferromagnetic coupling. |
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| Keywords: | TM) 4 clusters structure of ground s tate binding energy local magnetic moment average interatomic distance |
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