Density functional theory study of the structure and electronic properties of MgnOn (n=2-8) clusters

作者：Ge Gui Xian^*; Luo You Hua

来源：Acta Physica Sinica, 2008, 57(8): 4851-4856.

• MgnOn clusters
• geometries
• electronic properties

Gometric Structures of MgnOn ( n = 2-8) clusters are optimized by using the generalized gradient approximation density functional theory. Energy, vibrational frequency and electronic propeties have been calculated. The geometries of the global minima of MgnOn (n= 2, 3) are ring-like. The three-dimensional structures of MgnOn ( n >= 4) may be bui It front Mg2O2 and Mg3O3 rings. The stability of clusters gained from obtuse O-Mg-O angles and much charge transfer. The transferred charge increases between Mg and O atoms with cluster size increasing, showing a tendency towards bulk charges. Mg3O3 and Mg6O6, clusters are shown to be more stable than neighboring ones by the investigations on vertical ionization potential, electron affinities and the energy gaps between the highest occupied and lowest unoccupied molecular orbitals.

• 出版日期2008-8
• 单位东华大学; 石河子大学