How electron localization function quantifies and pictures chemical changes in a solid:: The B3 → B1 pressure induced phase transition in BeO
How electron localization function quantifies and pictures chemical changes in a solid:: The B3 → B1 pressure induced phase transition in BeO
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DOI：
10.1021/jp800685u
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发表时间：
2008-08-14
影响因子：
3.3
通讯作者：
Recio, J. M.
中科院分区：
文献类型：
--
作者：
Contreras-Garcia, J.;Martin Pendas, A.;Recio, J. M.
在闪锌矿-BeO岩盐转变的研究中说明了电子局域函数（ELF）拓扑分析在表征固体化学键中的优势。4倍到6倍的配位变化被描述为两个步骤的过程：第一，两个新的Be-O键的灾难性的出现揭示了岩盐结构的开始，第二，新的相互作用逐步演变，以实现高压相的键合网络。协调的增加，体积塌陷和增强的体积模量在整个过渡途径定性和定量追溯到氧的价壳层。虽然几个ELF指数指向B3中比B1结构中预期更大的键极性，但可以得出结论，相变引起的晶体相互作用的性质没有实质性的改变。
Advantages of the analysis of the topology of the electron localization function (ELF) in the characterization of the chemical bonding in solids are illustrated in the study of the zinc blende -> rock salt transformation in BeO. The 4-fold to 6-fold coordination change is described as a two-step process: first, a catastrophic-like emergence of two new Be-O bonds reveals the onset of the rock salt structure, and second, the new interactions gradationally evolve to achieve the bonding network of the high-pressure phase. The increase in coordination, the volume collapse and the enhancement in the bulk modulus across the transition pathway are qualitatively and quantitatively traced back to the oxygen's valence shell. Although several ELF indexes point toward the expected greater bond polarity in the B3 than in the B1 structure, it can be concluded that there is no substantial modification in the nature of the crystal interactions induced by the phase transformation.