CAJ | 학술논문

采用自旋极化密度泛函理论,结合周期性平板模型,系统研究了CH3、CH2、CH和C在Co(0001)表面的吸附,给出了吸附能、稳定吸附位点、吸附结构及扩散能垒等信息.它们的吸附能按照从弱到强的排列顺序依次是CH3<CH2<CH<C.其中,C和CH的最佳吸附位置均为Hcp空位,而对于CH2和CH3,Fcc空位是其最稳定吸附位置.计算结果表明,表面弛豫对表面变形影响比较大,会引起表层Co原子间距的变化,导致表层Co原子或多或少的向上突起.
채용자선겁화밀도범함이론,결합주기성평판모형,계통연구료CH3、CH2、CH화C재Co(0001)표면적흡부,급출료흡부능、은정흡부위점、흡부결구급확산능루등신식.타문적흡부능안조종약도강적배렬순서의차시CH3<CH2<CH<C.기중,C화CH적최가흡부위치균위Hcp공위,이대우CH2화CH3,Fcc공위시기최은정흡부위치.계산결과표명,표면이예대표면변형영향비교대,회인기표층Co원자간거적변화,도치표층Co원자혹다혹소적향상돌기.
In this paper, the adsorption of CHx on Co(0001) surface has been systematically investigated based on the calculation of adsorption energy, preferred adsorption site, adsorption structure, and diffusion energy bar-rier. The order of adsorption energy is CH3 <CH2 <CH<C. Hcp site is favorable for the adsorption of C and CH tested in this paper, whereas free radical CH2 and CH3 tend to adsorb on Fcc site. The adsorption induces the elongation of Co—Co distance and to some extent protruding Co atom from the surface.