Wang Jin, Han Ju-Guang
Department of Chemistry, University of Guelph, Guelph, N1G 2W1 Ontario, Canada.
J Phys Chem B. 2006 Apr 20;110(15):7820-7. doi: 10.1021/jp0571675.
Ni-doped germanium clusters have been systematically investigated by using the density functional approach. The growth-pattern behaviors, stabilities, charge transfer, and polarities of these clusters are discussed in detail. Obviously different growth patterns appear between small-sized Ni-doped germanium clusters and middle- or larger-sized Ni-doped germanium clusters. The Ni-convex or substituted Ge(n) frames for small-sized clusters as well as Ni-concaved or encapsulated Ge(n) frames for middle- or large-sized clusters are dominant growth patterns. The calculated fragmentation energies manifest that the magic numbers of stabilities are 5, 8, 10, and 13 for Ni-doped germanium clusters; the obtained relative stabilities exhibit that the Ni-encapsulated Ge(10) cluster is the most stable species of all different-sized clusters, which is in good agreement with available experimental observations of CoGe(10)(-). Natural population analysis shows that different charge-transfer phenomena depend on the sizes of the Ni-doped Ge(n) clusters. Additionally, the properties of frontier orbitals and the polarities of Ni-doped Ge(n) clusters are also discussed.
通过使用密度泛函方法，对镍掺杂锗团簇进行了系统研究。详细讨论了这些团簇的生长模式行为、稳定性、电荷转移和极性。显然，小尺寸镍掺杂锗团簇与中尺寸或大尺寸镍掺杂锗团簇之间呈现出不同的生长模式。小尺寸团簇的镍凸面或取代Ge(n)框架以及中尺寸或大尺寸团簇的镍凹面或包裹Ge(n)框架是主要的生长模式。计算得到的裂解能表明，镍掺杂锗团簇的稳定性幻数为5、8、10和13；所获得的相对稳定性表明，镍包裹的Ge(10)团簇是所有不同尺寸团簇中最稳定的物种，这与CoGe(10)(-)的现有实验观察结果高度一致。自然布居分析表明，不同的电荷转移现象取决于镍掺杂Ge(n)团簇的尺寸。此外，还讨论了镍掺杂Ge(n)团簇的前线轨道性质和极性。
