科研之友
微信
新浪微博
Facebook
分享链接
摘要
Coinage metal aluminium clusters M2Al2 (M = Cu, Ag, and Au) were studied by Hartree - Fock (HF) and second-order Moller - Plesset perturbation theory (MP2) with pseudopotentials. It was found that the butterfly structure with C-2v ((1)A(1)) symmetry is more stable than the planar structure, and Au2Al2 is the most stable of the title species. The binding energies and the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO - LUMO) gap are evaluated, which indicates that doping clusters M2Al2 are more stable than the pure clusters M-4 (M = Cu, Ag, and Au). Electron correlation and relativistic effects stabilize the present species.
