Open AccessDensity functional theory study on the structure and properties of CoBen(n=1—12) clusters
Author(s) -
Qinglin Wang,
Ge Gui-Xian,
Wei Zhao,
Xueling Lei,
Yan Yu-Li,
Yang Liu,
Yuxiang Luo
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.56.3219
Subject(s) - magnetism , magnetic moment , cluster (spacecraft) , density functional theory , physics , atomic physics , ground state , condensed matter physics , electron , symmetry (geometry) , molecular physics , materials science , quantum mechanics , geometry , mathematics , computer science , programming language
Geometric structures of CoBen(n=1—12) clusters are optimized using the generalized gradient approximation (GGA) density functional theory. The energy, vibrational frequency and magnetism are calculated. The results indicate that the spin multiplicities of the ground-state clusters are 2 and 4. Furthermore, the investigated magnetic moments confirm that the Co atomic magnetic moments of CoBen(n=1—12) clusters display an odd-even oscillation feature. In addition, the Co atomic magnetic moments of CoBe6 is the smallest of all clusters due to the strong hybridization between the 4s, 3d state of Co and 2s, 2p state of Be and short Co-Be average bond distance and low symmetry. By analyzing the properties of electrons, it is concluded that doping of impurity increases the stability and the chemical activity of Be cluster. It is found that CoBe5 and CoBe10 clusters are more stable than the neighboring ones.