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Defective to fully coordinated crossover in complex directionally bonded nanoclusters

机译：不利于复杂的定向键合纳米团簇中的完全协调的交叉

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摘要

Defect-free fully coordinated (FC) structures are well known to be highly stable for a number of materials exhibiting three-coordinated bonding at the nanoscale (e.g., C_(60)). For topologically more complex nanosystems with higher bonding connectivities the structures and stabilities of the lowest energy FC structures with respect to low-energy defective isomers are unknown. Herein, we describe a general method to thoroughly search through the low-energy geometries of only those nanoclusters that possess FC atomic connectivities. As a pertinent example of our approach we investigate four-connected SiO_2, a fundamentally important network-forming material used in many applications at the nanoscale. Using our method we predict that a structurally complex stability crossover from defective to FC nanoclusters occurs in SiO_2 at a size of ～100 atoms. At variance with previous works, based on constructing FC SiO_2 cagelike nanoclusters by hand, we also show that cagelike clusters are only favored for smaller cluster sizes with dense FC topologies becoming energetically favored with increasing system size.
机译：众所周知，无缺陷的全配位（FC）结构对于许多在纳米级表现出三配位键合的材料（例如C_（60））高度稳定。对于具有更高键合连接性的拓扑更复杂的纳米系统，相对于低能缺陷异构体，最低能FC结构的结构和稳定性是未知的。在这里，我们描述了一种通用方法，可以彻底搜索只有具有FC原子连通性的那些纳米团簇的低能几何形状。作为我们方法的一个相关示例，我们研究了四连接SiO_2，这是一种在纳米级的许多应用中使用的根本重要的网络形成材料。使用我们的方法，我们预测在SiO_2中会发生约100个原子的从缺陷簇到FC纳米簇的结构复杂的稳定性转变。与以前的工作有所不同，基于手工构建FC SiO_2笼状纳米簇，我们还显示笼状簇仅适用于较小的簇尺寸，而密集的FC拓扑随着系统尺寸的增加而受到能量的欢迎。

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  • 来源
    《Physical review》 |2009年第3期|035402.1-035402.6|共6页
  • 作者

    E. Flikkema; Stefan T. Bromley;

  • 作者单位

    Institute of Mathematics and Physics, Penglais, Aberystwyth, Ceredigion SY23 3BZ, United Kingdom;

    Departament de Quimica Fisica and Institut de Recerca de Quimica Teorica, Universitat de Barcelona, C/Marti i Franques 1, E-08028 Barcelona, Spain Institucio Catalana de Recerca i Estudis Avancats (ICREA), 08010 Barcelona, Spain;

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  • 正文语种 eng
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  • 关键词

    structural transitions in nanoscale materials; phase transitions in clusters;

    机译：纳米级材料的结构转变;簇中的相变;

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