Electronic states of metalloid-clusters in solids

固体中准金属簇的电子态

• 批准号: 10450232
• 负责人: ADACHI Hirohiko
• 金额: $ 8.58万
• 依托单位: KYOTO UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 1998
• 资助国家: 日本
• 起止时间: 1998 至 1999
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-10450232/
• 关键词: Metal borides; DV-Xalpha method; molecular orbitals; cluster method; electronic states; chemical bondings; DV-Xα法

Metalloid elements such as boron and silicon form clusters in metal matrix.They show dimers, chains, 2D-layers etc. depending upon their hosts and compositions. Boron is especially interesting because of its small atomic radius; i.e., 80pm. For example, B forms 2D layers in MgBィイD22ィエD2, TiBィイD22ィエD2, AlBィイD22ィエD2; They are hard, refractory and exhibit high electrical conductivity.3D structures can be found in CaB6 and LaB6 in which BィイD26ィエD2 octahedron and metal atoms form CsCl type structure. BィイD212ィエD2 cluster can be found in YBィイD212ィエD2 and AlBィイD212ィエD2.In spite of the usefulness of these metalloids clusters, its electronic states has not been clarified except for some special compounds.In the present study, systematic investigation by first principles molecular orbital calculation of these systems has been made in order to understand their bonding mechanisms as well as electronic mechanisms behinds macroscopic properties of these compounds.

类金属元素如硼和硅在金属基体中形成团簇。它们显示二聚体、链、2d层等，这取决于它们的宿主和组成。硼特别有趣，因为它的原子半径很小；也就是说,80点。例如，B在MgB D22 D2、TiB D22 D2、AlB D22 D2中形成二维层；它们坚硬，难熔，具有高导电性。在CaB6和LaB6中可以发现B γ γ γ γ - D26 γ γ - D2八面体与金属原子形成CsCl型结构的三维结构。B D212 D2集群可以在YB D212 D2和AlB D212 D2中找到。尽管这些类金属团簇很有用，但除一些特殊化合物外，其电子态尚未得到澄清。本研究通过第一性原理分子轨道计算对这些体系进行了系统的研究，以了解它们的成键机制以及这些化合物宏观性质背后的电子机制。

项目成果

S.R.Nishitani: "Medelung energy of metal-metalloid compounds"Comp. Mater. Sci.. 14. 62-66 (1999)

S.R.Nishitani：“金属-准金属化合物的 Medelung 能量”比较。

Nishitani,S.R.: "Madelung energy of metal -metalloid compounds"Comp. Mater. Sci.. 14. 62-66 (1999)

Nishitani,S.R.：“金属-类金属化合物的马德隆能量”比较。

Isao Tanaka: "Electronic Structure of Metallic Materials-From the Viewpoint of Ceramics"Ceramics. 34. 426-430 (1999)

田中功：《金属材料的电子结构——从陶瓷的角度》陶瓷。

Mizuno,M.: "Chemical bonding of titanium-metalloid compounds"Phys. Rev. B. 59. 15033-47 (1999)

Mizuno，M.：“钛-类金属化合物的化学键合”Phys。

M. Mizuno, I. Tanaka and H. Adachi: "Chemical bonding of titanium-metalloid compounds."Phys. Rev. B. 59. 15033-15047 (1999)

M. Mizuno、I. Tanaka 和 H. Adachi：“钛-类金属化合物的化学键合。”Phys。