CAJ | 학술논문

利用基于密度泛函理论的第一性原理平面波赝势法计算TiC(110)表面的结构和电子特性.对于该表面结构弛豫和表面能的计算结果表明,7层原子构型能够显示TiC的内部体相特征,弛豫后结构的变化仅发生在顶部3层,证明弛豫只影响构型的顶部3层.同时,从构型的(100)平面上的电荷密度分布中可以看到强烈的Ti-C共价键.弛豫后,由于电荷在真空层中的消耗和第一、第二层原子层之间的积累,第一、第二层原子间距减小,Ti-C化学键相应地增强.计算得到的TiC(110)表面的表面能为3.53 J/m2.
이용기우밀도범함이론적제일성원리평면파안세법계산TiC(110)표면적결구화전자특성.대우해표면결구이예화표면능적계산결과표명,7층원자구형능구현시TiC적내부체상특정,이예후결구적변화부발생재정부3층,증명이예지영향구형적정부3층.동시,종구형적(100)평면상적전하밀도분포중가이간도강렬적Ti-C공개건.이예후,유우전하재진공층중적소모화제일、제이층원자층지간적적루,제일、제이층원자간거감소,Ti-C화학건상응지증강.계산득도적TiC(110)표면적표면능위3.53 J/m2.
The structural and electronic properties of TiC(ll0) surfaces are calculated using the first-principles total-energy plane-wave pseudopotential method based on density functional theory.The calculated results of structural relaxation and surface energy for TiC(110) slab indicate that slab with 7 layers shows bulk-like characteristic interiors,and the changes of slab occur on the outmost three layers,which shows that the relaxation only influences the top three layers.Meanwhile,the strong Ti-C covalent bonding can be found in the distribution of charge density on the (100) plane.The interlayer Ti-C chemical bonds are reinforced and the outermost interlayer distance is reduced as a result of the charge depletion in the vacuum and the charge accumulations in the interlayer region between the first and second layers.The surface energy of TiC(110) is calculated to be 3.53 J/m2.