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首页> 外文期刊>RSC Advances >Theoretical studies of a 3D-to-planar structural transition in SinAl5-n+1,0,-1 (n=0-5) clusters
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Theoretical studies of a 3D-to-planar structural transition in SinAl5-n+1,0,-1 (n=0-5) clusters

机译：Sinal5-N + 1,0，-1（n = 0-5）集群中的3D到平面结构转变的理论研究

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摘要

Basin-hopping global searching and quantum chemistry calculations were performed to predict global minimum structures of SinAl5-n+1,0,-1 (n = 0-5) clusters in order to explore the intrinsic mechanism of 3D-to-planar structural transition and structural characteristics of planar tetracoordinate species. A structural similarity of isoelectronic SinAl5-n+1,0,-1 (n = 0-5) clusters exists, and may generally be extended to similar clusters containing B, C, N, O, and P. The structural diagram and molecular orbital analysis reveal that a 3D-to-planar structural transition should be related to composition and total valence electron number of clusters. Our calculations indicate that the global minima of SinAl5-n+1,0,-1 (n = 0-5) with planar tetracoordinate Si (ptSi) should meet the 18-electron rule and take the charge of -1, 0, +1. Further, it is found that 18-electron M-Al-4 (M = B, C, N, O, and F) planar clusters prefer a central atom M with a low electronegativity and peripheral Al substituted with a lower-electronegativity atom. Based on the structural characteristics of planar clusters, we firstly predict a novel planar tetracoordinate C (PtC) structure C2Al3- which is more stable in energy than the experimentally observed CAl42-. C2Al3- may become a building block to assemble some larger supermolecule containing multiple planar hypercoordinate C (phC).
机译：进行盆地跳跃全球搜索和量子化学计算以预测Sinal5-N + 1,0，-1（n = 0-5）簇的全局最小结构，以探讨3D到平面结构转变的内在机制平面四邻物种的结构特征。存在异形SINAR5-N + 1,0，-1（n = 0-5）簇的结构相似性，并且通常可以延伸到含有B，C，N，O和P的类似簇。结构图和分子轨道分析表明，3D到平面结构转变应与组成和总价值的簇相关。我们的计算表明，Sinal5-N + 1,0，-1（n = 0-5）的全局最小值，具有平面四邻四（PTSI）应符合18电子规则并取得-1,0，+的电荷1。此外，发现18-电子M-Al-4（M = B，C，N，O和F）平面簇喜欢具有低电阻性和外周Al的中央原子M，其被较低电阻原子取代。基于平面簇的结构特征，我们首先预测了一种新颖的平面四等四等四等级C（PTC）结构C2Al3-比实验观察到的Cal42-更稳定。 C2AL3-可以成为组装含有多个平面高考解C（PHC）的较大超分子的构建块。

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  • 来源
    《RSC Advances》 |2015年第18期|共7页
  • 作者

    Zhu Jinzhen; Wang Beizhou; Liu Jianjun; Chen Huanwen; Zhang Wenqing;

  • 作者单位

    Chinese Acad Sci Shanghai Inst Ceram State Key Lab High Performance Ceram &

    Superfine Shanghai 200050 Peoples R China;

    Chinese Acad Sci Shanghai Inst Ceram State Key Lab High Performance Ceram &

    Superfine Shanghai 200050 Peoples R China;

    Chinese Acad Sci Shanghai Inst Ceram State Key Lab High Performance Ceram &

    Superfine Shanghai 200050 Peoples R China;

    E China Inst Technol Jiangxi Key Lab Mass Spectrometry &

    Instrumentat Nanchang 330013 Peoples R China;

    Chinese Acad Sci Shanghai Inst Ceram State Key Lab High Performance Ceram &

    Superfine Shanghai 200050 Peoples R China;

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  • 正文语种 eng
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