Al_xO_y(x=1—2,y=1—3)分子几何结构与稳定性的DFT研究  

Study on the structure and stability of the Al_xO_y(x=1—2,y=1—3) molecules by deusity function theory

作　　者：谌晓洪[1] 高涛[1] 罗顺忠[2] 马美仲[1] 谢安东[1] 朱正和[1] 

机构地区：[1]四川大学原子分子物理研究所 [2]中国工程物理研究院,绵阳621900

出　　处：《物理学报》2006年第3期1113-1118,共6页Acta Physica Sinica

基　　金：中物院重大基金(批准号:2003Z0501);国家自然科学基金(批准号:10376022)资助的课题.~~

摘　　要：用密度泛函理论(DFT)的B31yp方法在6-311++g^(**)水平上对Al_xO_y(x=1—2,y=2—3)分子的几何构型、电子结构、振动频率等性质进行了理论研究.通过对基态结构的几何参数分析发现,它们的基态结构趋于直线或平面结构.对基态结构的绝热电离能讨论表明,金属铝原子数一定时,氧原子数从1增加到3,其气态分子越来越稳定,铝原子数少的分子体系更稳定.系统给出了该系列分子基态的几何参数、电子结构、光谱性质.Al_2O_3的C2V三重态是该分子的能量最低结构.The geometric configuration, electronic structures and vibrational frequency of the AlxOy（x = 1-2, y = 1-3） molecules were calculated with B3LYP method at 6-311 ＋ ＋ g^＋＋ level. The calculations show that the ground states of AlxOy molecules can be rapidly obtained by adding one or two O atoms to the different positions of Oy clusters with the aid of the software Gaussview 3.7, and taking into account of possible symmetries. Analysis of the geometrical parameters of ground state structure reveals that the atoms have chained or planar structure only. Analysis of the energy of ground state structure shows that Al atoms tend to bind with three other atoms. With one Al atom in the molecule the ground state structure＇s multiplicity is two, with two Al atoms in the molecule, the ground state structure＇s multiplicity is one except for Al2O3 , of which the ground state structure＇s multiplicity is three.

关 键 词：AlxOy 分子 密度泛函理论 结构与稳定性 

分 类 号：O561.1[理学—原子与分子物理]