AlxOy(x=1—2,y=1—3)分子几何结构与稳定性的DFT研究

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. Al₂O₃的C_2V三重态是该分子的能量最低结构. 关键词： xO_y分子')" href="#">Al_xO_y分子 密度泛函理论 结构与稳定性

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

The geometric configuration, electronic structures and vibrational frequency of the Al_xO_y(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 Al_xO_y molecules can be rapidly obtained by adding one or two O atoms to the different positions of O_y 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.