M.J.Stott
,
L.M.Molina
,
J.A.Alonso
材料科学技术（英文）
Ab initio total energy calculations are used to simulate the building of equiatomic solid Apb alloys (A=Li, Na, K) with A4Pb4 clusters which are particularly stable in the gas phase. The eight clusters per unit cell were drawn together by shrinking the cell in stages, and allowing full atomic relaxation at each stage. Charged Pb4 tetrahedral units dominate the structural and electronic properties, and these units are remarkably robust and insensitive to their alkali environment. The stability of the Pb4 units diminishes as we progress from K to Li and lead to their absence in the LiPb alloy in accordance with experiment. The distance between Pb4 units seems to be the critical factor responsible for the structural trends, which is determined by the atomic size of the alkali.
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