Acta Chimica Sinica ›› 1994, Vol. 52 ›› Issue (9): 866-871. Previous Articles     Next Articles

Original Articles

多体展开势能函数在碳族元素原子簇研究中的应用III. 锗原子族的结构和相对稳定性

李思殿   

  1. 运城高等专科学校化学系
  • 发布日期:1994-09-15

Application of the many-body expansion potential energy functions to the study of group IV atomic microclusters. III. structures and stabilities of germanium microclusters

LI SIDIAN   

  • Published:1994-09-15

A many-body expansion potential energy function parametrized to the properties of solid germanium is used to study the structures and stabilities of germanium microclusters. Close-packed structures are found for small clusters (Ge2~Ge14), consisting of exclusively four-membered butterfly rings. Shell optimization of the common cubic structures (diamond, s.c., bcc, and fcc) indicates that the distorted s.c., fcc, and bcc shell clusters with the out-most shells compressed most severely are more stable than diamond-type shell clusters and that diamond structures become more stable only for the clusters containing several hundreds of atoms.

Key words: STABILITY, SURFACE STRUCTURE, GERMANIUM, POTENTIAL ENERGY FUNCTIONS

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