Kumar Vijay, Kawazoe Yoshiyuki
Institute for Materials Research, Tohoku University, 2-1-1 Katahira Aoba-ku, Sendai 980-8577, Japan.
Phys Rev Lett. 2002 Jun 10;88(23):235504. doi: 10.1103/PhysRevLett.88.235504. Epub 2002 May 23.
Metal ( M)-encapsulated caged clusters of Ge are studied using the ab initio pseudopotential plane-wave method and the generalized gradient approximation for the exchange-correlation energy. Depending upon the size of the M atom, we find Frank-Kasper polyhedral M@Ge(16) for M= Ti, Zr, Hf, and capped decahedral or cubic M@Ge(14) and M@Ge(15) clusters for several M atoms. The growth behavior differs from the one found in M@Si(n) clusters. The highest-occupied-lowest-unoccupied molecular orbital gaps are, however, similarly large or even higher in some cases. Cr@Ge(16) and Fe@Ge(15) are magnetic. The weak interaction between the clusters makes such species attractive for cluster assembled materials.
采用从头算赝势平面波方法和广义梯度近似交换关联能对金属（M）封装的锗笼状团簇进行了研究。根据M原子的大小，我们发现当M = Ti、Zr、Hf时为Frank-Kasper多面体M@Ge(16)，对于几种M原子则为盖帽的十面体或立方M@Ge(14)和M@Ge(15)团簇。其生长行为与M@Si(n)团簇不同。然而，最高占据-最低未占据分子轨道能隙在某些情况下同样大甚至更高。Cr@Ge(16)和Fe@Ge(15)具有磁性。团簇之间的弱相互作用使得这类物质对团簇组装材料具有吸引力。
