Enhanced Mass Transfer in the Step Edge Induced Oxidation on Cu(100) Surface
Enhanced Mass Transfer in the Step Edge Induced Oxidation on Cu(100) Surface
复制标题
Cu(100) 表面台阶边缘诱导氧化中的增强传质
DOI：
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发表时间：
2017
期刊：
影响因子：
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通讯作者：
Judith C. Yang
中科院分区：
文献类型：
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作者：
Qing Zhu;W. Saidi;Judith C. Yang
原位TEM实验表明，台阶状Cu（100）表面氧化形成的Cu 2 O膜与通常在平坦Cu表面上形成的三维氧化岛结构不同。从台阶边缘分离的Cu吸附原子的质量传输过程被认为是负责不同的氧化物生长行为。使用分子动力学结合反应力场（ReaxFF），我们表明，从台阶边缘到平坦的平台的质量传输是由不均匀分布的氧吸附原子的步骤顶部相比，平坦的平台。使用密度泛函理论计算的各种Cu表面模型上的能量和动力学势垒来优化ReaxFF力场。我们研究了触发Cu输运的两种可能机制：（1）由于Cu和Cu 2 O之间的晶格失配引起的应变和（2）静电相互作用。结果表明，Cu-O团簇的形成和扩散可以加速Cu的输运过程，尤其是在Cu的扩散过程中。
In situ TEM experiments have shown that the oxidation of stepped Cu(100) surface results in a flat Cu2O film, which is different from the 3D oxide island structure that usually forms on a flat Cu surface. The mass transport process originating from Cu adatoms that detach from the step edge is argued to be responsible for the different oxide growth behavior. Using molecular dynamics in conjunction with a reactive force field (ReaxFF), we show that the mass transport from the step edge to the flat terrace is enhanced by the unevenly distributed oxygen adatoms on the step top compared to the flat terrace. The ReaxFF force field is optimized using density functional theory calculated energetics and kinetic barriers on various Cu surface models. We investigate two possible mechanisms that can trigger Cu transport: (1) strain due to lattice mismatch between Cu and Cu2O and (2) electrostatic interactions. We show that the formation and diffusion of Cu–O clusters can accelerate the Cu transport process, especiall...
影响因子：
2.9
作者：
van Duin, Adri C. T.;Bryantsev, Vyacheslav S.;Diallo, Mamadou S.;Goddard, William A.;Rahaman, Obaidur;Doren, Douglas J.;Raymand, David;Hermansson, Kersti
通讯作者：
Hermansson, Kersti