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0.87 eV,Al(110)面为1.07 eV,Al(111)面为0.76 eV.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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