Ab-initio study of electronic and vibrational states of metal microclusters

金属微团簇电子和振动状态的从头算研究

• 批准号: 05452269
• 负责人: KAWAZOE Yoshiyuki
• 金额: $ 3.26万
• 依托单位: Tohoku Univ.
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (B)
• 财政年份: 1993
• 资助国家: 日本
• 起止时间: 1993 至 1994
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-05452269/
• 关键词: microcluster; electronic states; vibrational states; first principle; magnetic moment; 金属; メトカー; 成長メカニズム; バンド計算; 魔法数; 局所密度近似

Since metallic microclusters have large surface proportion compared to bulk, they are expected to have specific properties icluding magnetic properties. Recently, experimetal studies have progressed to be sucessful to control the sizes of these clusters. The present study aims to analyze in detail the electronic and vibrational states of the metallic microclusters and their aggregates.The first example we have studies was the growth process of the Ti_8C_<12> metallic microcluster, which has a cage like structure with pentagonal elements on the surface. Compared with the well-known fullerenes, we applied tight-binging scheme to find out that no large cages formed for this case and the larger clusters are the combimations of the unit of Ti_8C_<12> metallic microclusters.The next example is the Rh microcluters, which has magnetic moments, although the bulk Rh is nonmagnetic. The present DVM calculation reprodeced the experimental findings of 10 mu B at 10 atom cluter. Embedded cluters of Rh in Ni have also studied to give higher magnetic moments compared to the bare cases.

由于金属微团簇比块体具有更大的表面积，因此它们被认为具有特殊的性质，包括磁性。最近，实验研究已经取得了进展，成功地控制这些集群的大小。本研究的目的是详细分析金属微团簇及其聚集体的电子态和振动态，我们首先研究了Ti_8C_2<12>金属微团簇的生长过程，它具有笼状结构，表面有五角形元素。与已知的富勒烯相比，我们应用紧束缚方案发现，在这种情况下没有形成大的笼，较大的团簇是<12>Ti_8C_2金属微团簇单元的组合。本文的DVM计算结果与10原子团簇下10 μ B的实验结果相符。还研究了Ni中Rh的嵌入簇，以提供与裸情况相比更高的磁矩。

项目成果

Gu B.L., et al.: ""The Orientational Influence on the Electronic Structure of the Solid fcc C_<60> "" Sci.Rep.RITU. A39. 1-6 (1993)

Gu B.L., et al.: ““方向对固体 fcc C_<60> 电子结构的影响””Sci.Rep.RITU。

Sluiter M.H.F., et al.: ""The Effect of Magnetism on the Site Preference in Ni_3Al"" Acta Metals. (to appear.). (1995)

Sluiter M.H.F. 等人：“磁性对 Ni_3Al 中位点偏好的影响”Acta Metals。

Rafii-Tabar H., et al.: ""Dynamics of C^<60> Buckyballs on Si (100) Surface"" in : Proc. Int. Conf. Computerassisted Materials Design and Process Simulation, (ISIJ,Tokyo, 1993). 261-265

Rafii-Tabar H. 等人：“Si (100) 表面上 C^<60> 巴基球的动力学”，参见：Proc。

Ohno K., et al.: ""Electronic states of monolayr C_<60> thin film on silicon (100) surface"" in : Proc. of 21st Int. Conf. on The Physics of Semiconductors (World Scientific Press. Singapore, 1993). 489-492

Ohno K. 等人：“硅 (100) 表面上单层 C_<60> 薄膜的电子态”，参见：Proc.

Rafii-Tabar H., et al: ""An application of classical molecular dynamics simulation and ab-initio density-functional calculation in surface physics"" Molecular Simulation. 12. 271-289 (1994)

Rafii-Tabar H. 等人：“经典分子动力学模拟和从头算密度泛函计算在表面物理中的应用”分子模拟。