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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Geometries and Stabilities of Re-Doped Si_n (n = 1-12) Clusters: A Density Functional Investigation
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Geometries and Stabilities of Re-Doped Si_n (n = 1-12) Clusters: A Density Functional Investigation

机译：重掺杂Si_n（n = 1-12）团簇的几何形状和稳定性：密度泛函研究

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摘要

The possible ReSi_n (n = 1-12) clusters are investigated systematically at the UB3LYP level employing LanL2DZ basis sets for a sequence of different spin states. The total energies and equilibrium geometries, as well as natural populations and natural electron configurations, are calculated. The emphasis on the stabilities and fragmentation energies as well as on electronic properties is presented and discussed. Theoretical results on natural populations reveal that the natural populations of 5d and 6s orbitals of the Re atom in ReSi_n (n = 1-12) clusters are associated with the number of silicon atoms and spin of this species considered, that the natural population of the Re atom in the most stable ReSi_n (n = 1-12) clusters is recorded as negative, and that the charges in the most stable ReSi_n (n = 1-12) transfer from Si atoms and 6s orbitals of the Re atom to 5d orbitals of the Re atom. Therefore, the Re atom, which acts as an acceptor, plays an important role in the stability of ReSi_n (n = 1-12) clusters. Furthermore, the charge-transfer of ReSi_n (n = 1-12) depends on the spin of the species considered. Theoretical results of equilibrium geometries on ReSi_n (n = 1-12) clusters show that the Re atom of the most stable ReSi_n (n = 1-7) occupies a surface site and absorbs on the surface site of the Si cluster; however, the Re atom of the most stable ReSi_n (n = 8-12) clusters is trapped in the center site of the Si cluster and directly interacts with all atoms simultaneously with nonequivalent bond lengths; this observation of transition metal (TM) behavior in TM-silicon clusters being favorable to the center site of the silicon frame when n > 7 is in good agreement with experimental measurement on TbSi_x~- (x = 6-16) clusters. Growth patterns of ReSi_n (n = 9-12) clusters are discussed showing the sandwichlike structure as the favorable structure. Relative stability is discussed upon removing one silicon atom, showing that ReSi_2 and the sandwichlike ReSi_(12), ReSi_(11), and ReSi_9 clusters have enhanced stability which is regarded as the abundance of the mass spectrometric observation on ReSi_n~+ (n = 1-11). These theoretical results are consistent with the atomic averaged binding energies also. Comparisons of ReSi_n (n = 1-12) with available theoretical results of MSi_n (n = 1-6, M = Cr, Mo, W, Ir) cluster series and experimental measurements are made.
机译：在UB3LYP级别上，使用LanL2DZ基集针对一系列不同的自旋状态系统研究了可能的ReSi_n（n = 1-12）簇。计算总能量和平衡几何形状，以及自然种群和自然电子构型。提出并讨论了对稳定性和分裂能以及电子性质的强调。关于自然种群的理论结果表明，ReSi_n（n = 1-12）团簇中Re原子的5d和6s轨道的自然种群与该物种的硅原子数量和自旋有关，即记录最稳定的ReSi_n（n = 1-12）簇中的Re原子为负，并且最稳定的ReSi_n（n = 1-12）簇中的电荷从Si原子和Re原子的6s轨道转移到5d轨道Re原子的因此，充当受体的Re原子在ReSi_n（n = 1-12）团簇的稳定性中起着重要作用。此外，ReSi_n（n = 1-12）的电荷转移取决于所考虑物种的自旋。 ReSi_n（n = 1-12）团簇上平衡几何的理论结果表明，最稳定的ReSi_n（n = 1-7）团簇的Re原子占据一个表面位点并在Si团簇的表面位点上吸收。然而，最稳定的ReSi_n（n = 8-12）团簇的Re原子被困在Si团簇的中心位置，并同时以不等价的键长直接与所有原子相互作用。当n> 7时，TM硅簇中过渡金属（TM）行为的观察结果有利于硅框架的中心部位，这与TbSi_x〜-（x = 6-16）簇上的实验测量结果非常吻合。讨论了ReSi_n（n = 9-12）团簇的生长模式，表明三明治结构为有利结构。讨论了在去除一个硅原子后的相对稳定性，表明ReSi_2和三明治状ReSi_（12），ReSi_（11）和ReSi_9团簇具有增强的稳定性，这被认为是对ReSi_n〜+进行质谱观察的丰度（n = 1-11）。这些理论结果也与原子平均结合能一致。将ReSi_n（n = 1-12）与MSi_n（n = 1-6，M = Cr，Mo，W，Ir）团簇的可用理论结果进行比较，并进行实验测量。

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