Open AccessDensity functional theory study of the geometry, stability and electronic properties of ScnO(n=1—9) clusters
Author(s) -
Xibo Li,
Hongyan Wang,
Jianlin Luo,
Weidong Wu,
Yongjian Tang
Publication year - 2009
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.58.6134
Subject(s) - density functional theory , cluster (spacecraft) , atom (system on chip) , electronic structure , atomic physics , materials science , ionization energy , electron affinity (data page) , ionization , molecular physics , chemical physics , molecule , physics , computational chemistry , chemistry , ion , quantum mechanics , computer science , embedded system , programming language
The geometric structures, relative stability, electronic structure and their size dependence of scandium monoxideScnO, n=1—9 clusters are investigated by using density functional theory DFT at the BP86/CEP-121G level the O atom treated with 6-311G** basis sets. With the cluster size increasing, the geometries of the lowest energy clusters show that the oxygen atom situated on the surface turn to be embed in the interior. The doped O atom enhances the stability, increases the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital and changes the trends of stability and electronic properties with the cluster size increasing. Results on even-odd oscillation in cluster stability and electronic properties predicted that the oxide clusters with even number of Sc atoms are more stable than the neighboring clusters with odd number of Sc atoms. The calculated vertical ionization energy values agreed especially well with the experimental values. The trend of electron affinities shows an obvious oscillatorg increasing behavior as the cluster size increasing. The stability and electronic structure of ScnO clusters are also characterized by the maximum hardness principle of chemical reactivity.