APPLICATION OF THE MANY-BODY EXPANSION PO TENTIAL-ENERGY FUNCTIONS TOTHE STUDY OF GROUP-IV ATOMIC MICROCLUSTERS .3. STRUCTURES AND STABILITIES OF GERMANIUM MICROCLUSTERS
Sd. Li, APPLICATION OF THE MANY-BODY EXPANSION PO TENTIAL-ENERGY FUNCTIONS TOTHE STUDY OF GROUP-IV ATOMIC MICROCLUSTERS .3. STRUCTURES AND STABILITIES OF GERMANIUM MICROCLUSTERS, Huaxue xuebao, 52(9), 1994, pp. 866-871
A many-body expansion potential energy function parameterised to the p
roperties of solid germanium is used to study the structures and stabi
lities of germanium microclusters. Close-packed structures are found f
or small clusters (Ge2- Ge14), consisting of exclusively four-membered
butterfly rings. Shell optimization of the common cubic structures (d
iamond, sc, bcc, and fcc) indicates that the distorted sc, fcc, and bc
c shell clusters with the out-most shells compressed most severely are
more stable than diamond-type shell clusters and that diamond structu
res become more stable only for the clusters containing several hundre
ds of atoms.