Open AccessStructural stability and electronic properties of ordered identical Nb4 clusters on the Cu(100) surface
Author(s) -
王晓春,
林秋宝,
李仁全,
朱梓忠
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.56.2813
Subject(s) - supercell , tetrahedron , materials science , cluster (spacecraft) , adsorption , surface (topology) , structural stability , stability (learning theory) , electronic structure , density functional theory , copper , chemical physics , surface energy , condensed matter physics , crystallography , computational chemistry , chemistry , physics , geometry , computer science , mathematics , structural engineering , machine learning , engineering , thunderstorm , meteorology , programming language , metallurgy , composite material
First-principles density-functional theory and supercell models are employed to study the structural stability and electronic properties of the periodic two-dimensional arrays of identical Nb4 clusters on the Cu(100) surface. The total-energy calculations show that Nb4 clusters with both tetrahedron and quadrangle configurations can be stably absorbed on the Cu(100) surface, which might have important applications. The adsorption of quadrangular Nb4 clusters is shown to be more stable than that of tetrahedral Nb4. The energy barrier for the transition of tetrahedral Nb4 adsorption to the quadrangular one is around 0.94eV/cluster. Electronic structure calculations suggest that adsorption of Nb4 on Cu(100) surface causes significant charge redistributions between the surface Cu layer and the Nb4 adsorbate leading to remarkable changes in the electronic structure of the copper surface.