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国家自然科学基金(50671073)

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二十面体AlPd Mn准晶近似相的电子结构研究
2007年
基于二十面体AlPdMn准晶近似相的Quandt-Elser结构模型,使用VASP第一性原理计算程序包,计算了二十面体AlPdMn准晶近似相的电子态密度NE和电荷密度.计算结果表明,i-AlPdMn准晶近似相的DOS曲线上,在Fermi能EF附近形成了一个宽度约为1 eV的很深的赝能隙;Mn的d峰被宽化,并出现在能量较低的位置上;价电子被局域在Al—Mn,Al—Pd,Al—Al,Mn—Pd之间的中间区域,具有共价键的特征,且Al—Mn间的共价键最强.赝能隙的形成和化合键的共价键特征可以很好地解释i-AlPdMn准晶和准晶近似相的特殊物理性质.
邹化民谢建谊陈珍莲
关键词:电子结构
Experimental Measurement of Valence Electron Concentration of Icosahedral AlPdMn Quasicrystal
2009年
The valence charge density distribution for the icosahedral AlPdMn (i-AlPdMn) quasicrystal was obtained with the structure factors of the nine strongest symmetry inequivalent reflections, which were refined by using the quantitative convergent beam electron diffraction (QCBED) technique. It shows that the bonding charge is localized. The enhanced charge density in the middle of the aluminum-transition-metal (Al-TM) bond shown in the valence charge density' distribution is the characteristic of covalent bonding. Assuming that the shape of an atom is a sphere with covalent radius, the number of electrons that each atom gains or loses in 55 different pseudo-Mackay clusters (PMCs) was cal- culated based on the obtained valence charge density distribution. It indicates that almost all the atoms lose electrons except a few Pd atoms that are in some particular shells. It also shows that the atoms of an identified element could have different valences because of chemically and/or structurally different local environments in which the atoms situ- ate. Regardless of the topology and chemical occupancy, the number of valence electrons per atom in a cluster is close to 1.69. This strongly suggests that the pseudo-Mackay clusters are stabilized at a certain elec- tron concentration.
YU FengmeiCHEN ZhenlianWANG JunZOU Huamin
关键词:QUASICRYSTAL
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