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Structure evolution of chromium-doped boron clusters: toward the formation of endohedral boron cages

机译：铬掺杂硼簇的结构演变：朝向胚乳梭孔的形成

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摘要

The electron-deficient nature of boron endows isolated boron clusters with a variety of interesting structural and bonding properties that can be further enriched through metal doping. In the current work, we report the structural and electronic properties of a series of chromium-doped boron clusters. The global minimum structures for CrBn clusters with an even number of n ranging from 8 to 22 are proposed through extensive first-principles swarm-intelligence structure searches. Half-sandwich structures are found to be preferred for CrB8, CrB10, CrB12 and CrB14 clusters and to transform to a drum-like structure at CrB16 cluster. Endohedral cage structures with the Cr atom located at the center are energetically most favorable for CrB20 and CrB22 clusters. Notably, the endohedral CrB20 cage has a high symmetry of D-2d and a large HOMO-LUMO gap of 4.38 eV, whose stability is attributed to geometric fit and formation of an 18-electron closed-shell configuration. The current results advance our understanding of the structure and bonding of metal-doped boron clusters.
机译：硼的电子缺陷性质赋予分离的硼簇，其具有各种有趣的结构和粘合性能，可以通过金属掺杂进一步富集。在目前的工作中，我们报告了一系列铬掺杂的硼簇的结构和电子性质。通过广泛的第一原理群体智能结构搜索提出了具有8到22个范围的CRBN集群的全局最小结构。发现半三明治结构是CRB8，CRB10，CRB12和CRB14簇的优选，并在CRB16簇处转变为滚筒状结构。位于中心的CR原子的Endohetral笼式结构在CRB20和CRB22集群中能够充满活力。值得注意的是，Endohedral CRB20笼具有高对称的D-2D和4.38eV的大同色型差距，其稳定性归因于几何配合和形成18电子闭合壳构造。目前的结果推进了我们对金属掺杂硼簇的结构和粘合的理解。

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  • 来源
    《RSC Advances》 |2019年第5期|共7页
  • 作者

    Shao Xuecheng; Qu Xin; Liu Siyu; Yang Lihua; Yang Jinghai; Liu Xiaohui; Zhong Xin; Sun Shuai; Vaitheeswaran G.; Lv Jian;

  • 作者单位

    Jilin Univ State Key Lab Superhard Mat Coll Phys Changchun 130012 Jilin Peoples R China;

    Jilin Univ State Key Lab Superhard Mat Coll Phys Changchun 130012 Jilin Peoples R China;

    Jilin Univ State Key Lab Superhard Mat Coll Phys Changchun 130012 Jilin Peoples R China;

    Jilin Normal Univ Key Lab Funct Mat Phys &

    Chem Minist Educ Changchun 130103 Jilin Peoples R China;

    Jilin Normal Univ Key Lab Funct Mat Phys &

    Chem Minist Educ Changchun 130103 Jilin Peoples R China;

    Univ Sci &

    Technol China Network Informat Ctr Supercomp Ctr Hefei 230026 Anhui Peoples R China;

    Jilin Normal Univ Key Lab Funct Mat Phys &

    Chem Minist Educ Changchun 130103 Jilin Peoples R China;

    Jilin Univ Engn Training Ctr Inst Mech Sci &

    Engn Changchun 130012 Jilin Peoples R China;

    Univ Hyderabad Adv Ctr Res High Energy Mat ACRHEM Hyderabad 500046 Telangana India;

    Jilin Univ State Key Lab Superhard Mat Coll Phys Changchun 130012 Jilin Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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