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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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Al(001)、Al(110)、Al(111)面表面能的密度泛函理论计算
, PP. 47-49
Keywords: 表面能,面电荷密度,密度泛函理论
Abstract:
用密度泛函理论方法，采用超晶胞模型，计算了Al(001)、Al(110)、Al(111)面的表面能.计算表明，Al(001)面的表面能为0.87eV，Al(110)面为1.07eV，Al(111)面为0.76eV.分析了表面能差异与表面电荷平均面密度的关系，表面原子层和次表面原子层的电荷面密度在s,p轨道上重新分布.表面原子层电荷密度越大，表面能越低.计算结果与已有的实验和计算值比较吻合.
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