摘要
基于局域密度泛函理论和第一性原理赝势法 ,计算了Ag ,Au ,K在W(0 0 1)表面上吸附时的功函数随外加电场的变化关系 .从计算结果可以看到 ,所有吸附系统的功函数变化与外加电场强度变化之间呈线性关系 .通过比较系统功函数随外加电场强度变化的斜率的不同 ,可以推断Ag—W(0 0 1)的键合作用与Au—W (0 0 1)键合作用之间的细致差别 ,表明了Au—W(0 0 1)键合作用会略强于Ag—W(0 0 1)间的键 .
By using first-principles pseudopotential method and density functional theory, the effect of external electric field on the work function changes of Ag, Au and K adsorbed on W(001) surface has been studied. We found that the work functions for all the systems changed linearly with the strength of external electric field. By comparison of the slopes of the work function change versus electric field, we have characterized the subtle difference between the bonding strengths of Ag-W(001) and Au-W (001). The results showed that the binding of Au-W(001) was slightly stronger than that of Ar-W(001).
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2002年第7期1591-1595,共5页
Acta Physica Sinica
基金
国家自然科学基金 (批准号 :10 1740 5 8)
厦门大学固体表面物理化学国家重点实验室访问学者基金资助的课题
