Supported by the National Natural Science Foundation of China(Grant Nos.11622437,11804247,61674171,and 11974422);the Fundamental Research Funds for the Central Universities of China;the Research Funds of Renmin University of China(Grant Nos.19XNQ025 and 19XNH066);the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB30000000)。
We carry out ab initio density functional theory calculations to study manipulation of electronic structures of selfassembled molecular nanostructures on metal surfaces by investigating the geometric and electronic pr...
Supported by the National Natural Science Foundation of China under Grant No 10374076.
Based on first-principles calculations, we show that very high-density periodic arrays of Nb4 clusters with both the tetrahedron and quadrangle configurations can be stably absorbed on the Cu(111) and Cu(100) surf...
Trajectory simulations are carried out for vibrationally assisted adsorption of H_(2)on Cu(100)surface.The potential-energy surfaces for H_(2)approaching the copper surface in any molecular orientation are obtained by...