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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Geometries, stabilities, and growth patterns of the bimetal Mo-2-doped Si-n (n=9-16) clusters: A density functional investigation
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Geometries, stabilities, and growth patterns of the bimetal Mo-2-doped Si-n (n=9-16) clusters: A density functional investigation

机译：掺杂Mo-2的双金属Si-n（n = 9-16）团簇的几何形状，稳定性和生长模式：密度泛函研究

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摘要

The behaviors of the bimetal Mo-Mo doped cagelike silicon clusters Mo2Sin at the size of n = 9-16 have been investigated systematically with the density functional approach. The growth-pattern behaviors, relative stabilities, and charge-transfer of these clusters are presented and discussed. The optimized geometries reveal that the dominant growth patterns of the bimetal Mo-Mo doped on opened cagelike silicon clusters (n = 9-13) are based on pentagon prism MoSi10 and hexagonal prism MoSi12 clusters, while the Mo-2 encapsulated Si-n(n = 14-16) frames are dominant growth behaviors for the large-sized clusters. The doped Mo-2 dimer in the Si-n frames is dissociated under the interactions of the Mo-2 and Si-n frames which are examined in term of the calculated Mo-Mo distance. The calculated fragmentation energies manifest that the remarkable local maximums of stable clusters are Mo-2-doped Si-n with n = 10 and 12; the obtained relative stabilities exhibit that the Mo-2-doped Si-10 cluster is the most stable species in all different sized clusters. Natural population analysis shows that the charge-transfer phenomena appearing in the Mo-2-doped Si-n clusters are analogous to the single transition metal Re or W doped silicon clusters. In addition, the properties of frontier orbitals of Mo-2-doped Si-n (n = 10 and 12) clusters show that the Mo2Si10 and Mo2Si12 isomers have enhanced chemical stabilities because of their larger HOMO-LUMO gaps. Interestingly, the geometry of the most stable Mo2Si9 cluster has the framework which is analogous to that of Ni2Ge9 cluster confirmed by recent experimental observation (Goicoechea, J. M.; Sevov, S. C. J. Am Chem. Soc.2006, 128, 4155).
机译：用密度泛函方法系统地研究了双金属掺杂Mo-Mo的笼状硅团簇Mo2Sin在n = 9-16时的行为。提出并讨论了这些簇的生长模式行为，相对稳定性和电荷转移。优化的几何结构表明，在开放的笼状硅团簇（n = 9-13）上掺杂的双金属Mo-Mo的主要生长模式基于五角棱镜MoSi10和六角棱镜MoSi12簇，而Mo-2封装的Si-n（ n = 14-16）帧是大型集群的主要增长行为。 Si-n框架中的掺杂Mo-2二聚体在Mo-2和Si-n框架的相互作用下解离，该相互作用根据计算的Mo-Mo距离进行检查。计算得出的碎片能表明，稳定簇的显着局部最大值是n = 10和12的Mo-2掺杂Si-n。获得的相对稳定性表明，在所有不同尺寸的团簇中，Mo-2掺杂的Si-10团簇是最稳定的物种。自然种群分析表明，在Mo-2掺杂的Si-n团簇中出现的电荷转移现象类似于单过渡金属Re或W掺杂的硅团簇。此外，Mo-2掺杂的Si-n（n = 10和12）团簇的前沿轨道性质表明，由于Mo2Si10和Mo2Si12异构体的HOMO-LUMO间隙较大，它们的化学稳定性得到增强。有趣的是，最稳定的Mo2Si9团簇的几何结构类似于最近实验观察证实的Ni2Ge9团簇的结构（Goicoechea，J.M .; Sevov，S.C.J. Am Chem。Soc.2006，128，4155）。

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