Quantum-mechanical study of effect of lattice defects on surface properties and copper activation of sphalerite surface-中国期刊网

摘要闪锌矿(110)的电子性质出现忍受Fe，Mn和Cd杂质在闪锌矿的铜激活上用杂质的密度功能的理论，和效果被计算被调查。计算结果显示Fe和Mn杂质缩小闪锌矿表面的乐队差距并且导致变到传导乐队的费密水平。由Fe3d和Mn3d组成的杂质层次在乐队差距的轨道的出现对从原子价乐队的电子转移有益到传导乐队并且支持表面电导率和电气化学的活动。Fe和Mn杂质不能被Cu原子代替的结果表演，它为Cu原子，因此忍受Fe和忍受Mn闪锌矿减少交换地点(Zn)是难的被铜激活。Cd杂质在闪锌矿表面的电子结构上有小效果；然而，Cd原子被Cu原子容易代替，并且这是忍受Cd闪锌矿能容易被漂浮的原因。

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Quantum-mechanical study of effect of lattice defects on surface properties and copper activation of sphalerite surface

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Quantum-mechanical study of effect of lattice defects on surface properties and copper activation of sphalerite surface

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