Surface Effects in the Pressure-Induced Structural Transformation of a ZnO Nanorod
Surface Effects in the Pressure-Induced Structural Transformation of a ZnO Nanorod
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DOI：
10.1002/zaac.200900260
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发表时间：
2009-09
期刊：
影响因子：
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通讯作者：
Johannes Frenzel;G. Seifert;D. Zahn
中科院分区：
文献类型：
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作者：
Johannes Frenzel;G. Seifert;D. Zahn
我们报告的原子氧化锌纳米棒模型嵌入在压力介质中的分子动力学模拟。纳米棒从纤锌矿到岩盐结构的转变是使用“蛮力”过压和过渡路径采样在一个低得多的压力进行研究。后一种方法在更现实的条件下产生了潜在的机制，并揭示了岩盐型结构域的形态与整个纳米棒的形状变形的相互作用。观察到表面效应不仅影响专用的成核位点，而且对相生长和特定形状变形施加控制机制。
We report on molecular dynamics simulations of an atomistic zinc oxide nanorod model embedded in a pressure medium. The transformation of the nanorod from wurtzite to rocksalt structure is investigated using both “brute-force” over-pressurization and transition path sampling at a much lower pressure. The latter approach yields the underlying mechanisms at more realistic conditions and reveals the interplay of the morphogenesis of the rocksalt-type structure domains with shape deformation of the overall nanorod. Surface effects are observed to not only influence dedicated nucleation sites but also impose control mechanisms to phase growth and to specific shape deformation.