【摘 要】
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Adsorption of carbon atom on defective Ni(111) surface is studied by a novel multiscale method taking atomic stress as a key to link different length scales in
【机 构】
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Southeast University, Nanjing, 211189
【出 处】
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2012年理论与高性能计算化学国际会议(ICT-HPCC12)
论文部分内容阅读
Adsorption of carbon atom on defective Ni(111) surface is studied by a novel multiscale method taking atomic stress as a key to link different length scales in ab initio and empirical simulations.Binding energy distribution is plotted on various surfaces with dislocations or grain boundaries,showing almost 1 eV promotion by the presence of elastic stress field.The results combined with carbon diffusion process give an explanation to the drawback of polycrystalline substrate as catalyst in graphene CVD synthesis.
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