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机译:TiC_xN_(1-x)合金表面的稳定性和功函数:密度泛函理论计算
Department of Chemical, Materials and Biomolecular Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, Connecticut 06269, USA;
Department of Chemical, Materials and Biomolecular Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, Connecticut 06269, USA;
Department of Chemical, Materials and Biomolecular Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, Connecticut 06269, USA;
surface double layers, schottky barriers, and work functions; density functional theory, local density approximation, gradient and other corrections;
机译:结合从头算密度函数理论和热力学计算研究Ti_(1-x)Si_xN固溶体中的晶体到非晶态转变和fcc SiN的稳定性
机译:铂参与合金表面氢离解吸附的密度泛函理论计算
机译:基于密度泛函理论的纯氧化铟和掺锡氧化铟(ITO)低折射率表面的结构,稳定性和功函数
机译:使用密度泛函理论计算了解Pd基合金(Pd-M,M = Ni,Co)表面上的氧还原反应
机译:调整后的密度泛函理论应用于随时间变化的光学和按摩特性的密度泛函理论计算。
机译:硫在FCC金属的(111)(100)(110)和(211)表面上的吸附和扩散:密度泛函理论计算
机译:表面结构,地下碳和氢以及表面合金化对Pd表面乙炔加氢活性和选择性的影响:密度泛函理论研究