Electronic states of metalloid-clusters in solids

金属体元素如金属矩阵中的硼和硅泡沫簇，它们显示dimers、chains、2D层等。依赖于主机和组合。Boron特别感兴趣，因为它的小原子辐射;是，下午8点。For example， B forms 2 D layers in MgBイイD22イエD2， TiBイD22イエD2， AlBイD22イエD2; They are hard， refractory and exhibit high electrical conductivity. 3 D structures can be found in CaB6 and LaB6 in which BイD26イエD2 octahedron and metal atoms form CsCl type structure。B型D212型D2 cluster can be found in YB型D212型D2 and AlB型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，系统调查是第一原则，这些系统的分子轨道计算是在按顺序制造的，并根据它们的绑定机制（如良好的电子机制）这些化合物的宏观性质是什么？

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.