原子与分子物理学报2007，Vol.24Issue(5)：992-998,7.
M2Ga(M=Cu,Ag,Au)二元合金小团簇的从头算研究
Ab initio study of coinage-metal clusters of M2Ga(M=Cu,Ag,Au)
摘要
Abstract
The ground electronic state and reasonable dissociation limits are correctlv determined based on Atomic and Molecular Reaction Statics and the Group Theory.The small coinage-metal gallium compounds M2Ga(M=Cu,Ag,Au)are studied at the perturbational estimate for triple excitations (CCSD(T)),the Mφller-Plesset second-order perturbationtheory (MP2) and the Hartree-Fock(HF)theoretical level with the effective small-core pseudopotential(LANL2DZ).It is found that the bend structure with C2v(2B2) symmetry for M2Ga(M=Cu,Ag,Au) is more stable than the linear structures and the duster of Au2Ga is the most stable cluster.The atomization energies are evaluated,which indicated that doping clusters M2Ga are more stable than the pure clusters M3.Moreover,the force constants and the vibrational frequencies of ground state structures are calculated.The electron correlation effects are investigated,which compact and stabilize the present species.关键词
M2Ga(M=Cu,Ag,Au)团簇/离解极限/力常数/电子相关效应Key words
M2Ga(M=Cu,Ag,Au)clusters,dissociation limits,force constants,electron correlation effects分类
数理科学引用本文复制引用
张凤云,刘凤丽..M2Ga(M=Cu,Ag,Au)二元合金小团簇的从头算研究[J].原子与分子物理学报,2007,24(5):992-998,7.基金项目
黑龙江省教育厅基金(10551253) （10551253）
