Spanning set of silica cluster isomer topologies from QTAIM.
Spanning set of silica cluster isomer topologies from QTAIM.
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DOI：
10.1021/jp202294n
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发表时间：
2011-05
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通讯作者：
S. Jenkins;Chunying Rong;S. Kirk;D. Yin;Shubin Liu
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文献类型：
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作者：
S. Jenkins;Chunying Rong;S. Kirk;D. Yin;Shubin Liu
用原子分子理论研究了氧化硅纳米线的结构单元（SiO（2））（6）的结构和化学性质。共分析了25种构象异构体，其中10种以前从未报道过。我们使用QTAIM扩展了SiO2（SiO（2））（6）拓扑相空间，并应用Poincaré-Hopf拓扑求和规则来识别拓扑的生成集，这包括找到8个满足Poincaré-Hopf关系的新拓扑.借助于一种新的分类方案，建立了庞加莱-霍普夫关系解的简单相图，以确定拓扑稳定性和不稳定性之间的边界。然后发现求和规则适用于任何一组异构体。我们确定，O-O键相互作用存在的二氧化硅（SiO（2））（6）构象的能量表面是平坦的区域。此外，我们确定不稳定的局部极小的电荷密度的拓扑结构，以进一步比较构象不稳定性。我们用庞加莱-霍普夫关系代替欧几里得几何来量化分子的维数。这种几何的量子拓扑定义表明，四个能量最稳定的（SiO（2））（6）构象被量化为二维内的新的量子拓扑。
Structural and chemical properties of the building block of silica nanowires, (SiO(2))(6), are investigated with the theory of atoms and molecules (QTAIM). Twenty-five conformers have been analyzed, ten of which have not been reported before. We extend the silica (SiO(2))(6) topology phase space using QTAIM; the Poincaré-Hopf topological sum rules are applied and used to identify the spanning set of topologies, and this includes finding eight new distinct topologies that satisfy the Poincaré-Hopf relation. A simple phase diagram of the solutions of the Poincaré-Hopf relation is created with the aid of a new classification scheme to determine the boundary between topological stability and instability. Sum rules are then found to be applicable to any set of isomers. We determine that O-O bonding interactions exist for the silica (SiO(2))(6) conformers in regions where the energy surface is flattest. In addition, we identify unstable local minima in the topology of the charge density in order to further compare conformer instabilities. We quantify the dimensionality of a molecule using the Poincaré-Hopf relation instead of Euclidean geometry. This quantum topological definition of geometry shows that the four most energetically stable (SiO(2))(6) conformers are quantified as two-dimensional within the new quantum topology.