Tetragonal allotrope of group 14 elements.
Tetragonal allotrope of group 14 elements.
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DOI：
10.1021/ja304380p
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发表时间：
2012-07
影响因子：
15
通讯作者：
Zhisheng Zhao;Fei Tian;Xiaoxia Dong;Quan Li;Qianqian Wang;Hui Wang;Xin Zhong;Bo Xu;D. Yu-D.-Y
中科院分区：
文献类型：
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作者：
Zhisheng Zhao;Fei Tian;Xiaoxia Dong;Quan Li;Qianqian Wang;Hui Wang;Xin Zhong;Bo Xu;D. Yu-D.-Y
第14族元素（C、Si和Ge）以各种稳定和亚稳定的同素异形体存在，其中一些已被广泛应用于工业中。这些元素的新同素异形体的发现长期以来吸引了相当多的关注;然而，搜索远未完成。在这里，我们通过粒子群结构搜索计算发现了一种常见于C，Si和Ge中的四元同素异形体（12个原子/晶胞，命名为T12）。T12结构采用sp（3）键，并包含通过成对的五元环和七元环互连的延伸螺旋六元环。与大多数其他实验或理论上已知的14族元素的sp（3）物种相比，这种排列导致有利的热力学条件。T12多晶型自然占实验d间距和拉曼光谱的合成亚稳Ge和Si-XIII相与长期困惑未知的结构，分别。我们合理化的T12相的合成通过减压从高压Si-或Ge-II相的替代实验路线。
Group 14 elements (C, Si, and Ge) exist as various stable and metastable allotropes, some of which have been widely applied in industry. The discovery of new allotropes of these elements has long attracted considerable attention; however, the search is far from complete. Here we computationally discovered a tetragonal allotrope (12 atoms/cell, named T12) commonly found in C, Si, and Ge through a particle swarm structural search. The T12 structure employs sp(3) bonding and contains extended helical six-membered rings interconnected by pairs of five- and seven-membered rings. This arrangement results in favorable thermodynamic conditions compared with most other experimentally or theoretically known sp(3) species of group 14 elements. The T12 polymorph naturally accounts for the experimental d spacings and Raman spectra of synthesized metastable Ge and Si-XIII phases with long-puzzling unknown structures, respectively. We rationalized an alternative experimental route for the synthesis of the T12 phase via decompression from the high-pressure Si- or Ge-II phase.