摘要
用密度泛函理论方法 ,采用超晶胞模型 ,计算了Al(0 0 1)、Al(110 )、Al(111)面的表面能 .计算表明 ,Al(0 0 1)面的表面能为 0 87eV ,Al(110 )面为 1 0 7eV ,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 .
Surface energies of Al (001)、Al(110)、Al(111)surfaces were theoretically calculated using density functional theory and supercell approach.The results indicated that the surface energies of Al (001),(110) and (111) are 0 87 eV,1 07 eV and 0 76 eV,respectively.The results also showed that the surface energy is related to the average surface electronic density distribution.The electronic density of orbital s and p of the first two surface atomic layers redistributed.The higher the average surface electronic density is,the lower the surface energy is.The results are agreed with the existed data of both experiments and theoretical calculations.
出处
《腐蚀科学与防护技术》
CAS
CSCD
北大核心
2005年第1期47-49,共3页
Corrosion Science and Protection Technology
基金
中科院"百人计划"项目
中科院重大创新方向性项目
