CAJ | 학술논문

我们采用密度泛函理论下的平面波赝势方法研究Ba和Sr原子在ZnO(0001)表面的吸附结构和性质,仔细研究了三个吸附位(T4, H3和Top)。发现Ba和Sr吸附在表面的H3和T4位时,他们之间的结合能相差很小,且这两种金属更易于吸附在表面的T4位,我们把计算的结果与贵金属在ZnO(0001)表面的吸附行为及前人的实验结果进行了比较,理论上发现Ag和Au易于吸附在ZnO(0001)表面的H3位,而实验上观察到即使在很小吸附比的条件下ZnO(0001)表面上也能形成Cu的团簇结构,这主要是由于Cu和ZnO(0001)表面衬底强的相互作用所致。
아문채용밀도범함이론하적평면파안세방법연구Ba화Sr원자재ZnO(0001)표면적흡부결구화성질,자세연구료삼개흡부위(T4, H3화Top)。발현Ba화Sr흡부재표면적H3화T4위시,타문지간적결합능상차흔소,차저량충금속경역우흡부재표면적T4위,아문파계산적결과여귀금속재ZnO(0001)표면적흡부행위급전인적실험결과진행료비교,이론상발현Ag화Au역우흡부재ZnO(0001)표면적H3위,이실험상관찰도즉사재흔소흡부비적조건하ZnO(0001)표면상야능형성Cu적단족결구,저주요시유우Cu화ZnO(0001)표면츤저강적상호작용소치。
Density functional calculations with the plane-wave pseudopotential method have been performed to investigate the structures and properties of the adsorption of Ba and Sr atoms on ZnO(0001) surface. Three ad-sorption sites ( T4 , H3 and Top) have been explored carefully. The difference of binding energies is small be-tween the adsorption models on H3 and T4 sites of the Ba- or Sr-adsorbed surfaces. Both the metal atoms pre-fer to be absorbed on T4 sites of the surface. The results were compared with those of the noble metal atoms-ad-sorbed ZnO(0001) surfaces and available experiments. In theory, some noble metals such as Ag and Au atoms prefer to be adsorbed H3 sites of ZnO ( 0001 ) surfaces and Cu clusters can be formed experimentally resulting from strong interactions between Cu and the ZnO(0001) substrate even for very small coverage.