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首页> 外文期刊>The Journal of Chemical Physics >The chemical space of PbN-nBin and (PbN-nBin)(+): A systematic study for N=3-13
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The chemical space of PbN-nBin and (PbN-nBin)(+): A systematic study for N=3-13

机译：PBN-NBIN的化学空间和（PBN-NBIN）（+）：N = 3-13的系统研究

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摘要

A systematic exploration of the energy hypersurfaces of three to 13-atomic neutral and cationic binary lead-bismuth clusters is presented. Global minima for all 99 compositions (N = 3-13, n = 0-N) were obtained by a density functional theory based genetic algorithm, which was applied to every single composition, both for the neutral clusters and for the cations. Within the genetic algorithm, the energetically most favorable assignment of atom types to atom positions was found via aimed swapping of element types, based on first-order perturbation theory in the nuclear charge. Results of the genetic algorithm procedure were refined with high-level density functional treatments including also the effects of spin-orbit coupling. The resulting global minima were analyzed applying various stability criteria, finally yielding the similar to 20 overall most stable neutral and cationic clusters in the chemical space of three to 13-atomic mixed lead bismuth clusters. In most cases, they are polyhedrons that obey the Wade-Mingos rules. Published by AIP Publishing.
机译：提出了对三至13-原子中性和阳离子二元铅 - 铋簇的能量超碎片的系统探索。通过基于密度泛函理论的遗传算法获得所有99个组合物（n = 3-13，n = 0-n）的全局最小值，其施加到每个组合物，用于中性簇和阳离子。在遗传算法中，基于核电指控的一阶扰动理论，通过针对元素类型的瞄准交换来发现原子类型对原子位置的大力最有利的分配。遗传算法程序的结果精制，具有高液位密度官能化处理，包括旋转轨道耦合的影响。分析了所得全局最小值，施加各种稳定性标准，最后在三至13-原子混合铅铋簇的化学空间中产生类似于20个总体最稳定的中性和阳离子簇。在大多数情况下，它们是遵守Wade Mingos规则的多面体。通过AIP发布发布。

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