Lowest-energy Cage Structures of Medium-sized (ZnO)n Clusters with n = 15 - 24

机译：N = 15 - 24的中型（ZnO）N簇的最低能量笼结构

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Fullerene-like cage structures of medium-sized (ZnO)_n clusters with n = 15 – 24 were generated by spiral algorithm and optimized using density functional theory calculations. Most of these lowest-energy cage structures contain only four-membered and six-membered rings, whereas eight-membered rings were found in the lowest-energy cages of (ZnO)_n (n = 19, 20, 23, 24). Our best cage configurations either reproduce or prevail the previously reported ones. The size-dependent electronic properties were also discussed.

机译：用N = 15-24的中等大小（ZnO）_N簇的富勒烯状笼子结构由螺旋算法产生，并使用密度泛函理论计算进行优化。这些最低能量笼结构中的大部分仅包含四元和六元环，而在（ZnO）_N（n = 19,20,23,24）的最低能量笼中发现八元环。我们最好的笼子配置要么重现或占上前报道的配置。还讨论了依赖于依赖的电子特性。

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《International Conference of Computational Methods in Sciences and Engineering》|2015年||共5页
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Lingli Tang; Linwei Sai; Jijun Zhao; Ruifeng Qiu;
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中图分类 TP3-532;
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ZnO clusters; cage structures; lowest-energy structures;

机译：ZnO集群;笼式结构;最低能量结构;

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4. Lowest-energy Cage Structures of Medium-sized (ZnO)n Clusters with n = 15 - 24 [C] . Lingli Tang, Linwei Sai, Jijun Zhao, International Conference of Computational Methods in Sciences and Engineering . 2015

机译：N = 15 - 24的中型（ZnO）N簇的最低能量笼结构
5. Electronic and molecular structures of medium-sized carbon clusters. [D] . Parasuk, Vudhichai. 1991

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6. Accurate structure thermodynamics and spectroscopy of medium-sized radicals by hybrid Coupled Cluster/Density Functional Theory approaches: the case of phenyl radical [O] . Vincenzo Barone, Malgorzata Biczysko, Julien Bloino, -1

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Lowest-energy Cage Structures of Medium-sized (ZnO)n Clusters with n = 15 - 24

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