Department of Chemistry, Indiana University, 800 E. Kirkwood Avenue, Bloomington, Indiana 47405, USA.
J Chem Phys. 2012 Jul 14;137(2):024302. doi: 10.1063/1.4731345.
Vibrationally-resolved photoelectron spectra of AlMoO(y)(-) (y = 1-4) are presented and analyzed in conjunction with density functional theory computational results. The structures determined for the AlMoO(y) anion and neutral clusters suggest ionic bonding between Al(+) and a MoO(y)(-) or MoO(y)(-2) moiety, and point to the relative stability of Mo=O versus Al=O bonds. The highest occupied and partially occupied orbitals in the anions and neutrals can be described as Mo atomic-like orbitals, so while the Mo is in a higher oxidation state than Al, the most energetically accessible electrons are localized on the molybdenum center.
呈现并分析了 AlMoO(y)^(-)（y=1-4）的振动分辨光电子能谱，并结合密度泛函理论计算结果。确定的 AlMoO(y)阴离子和中性团簇结构表明 Al^+(+)与 MoO(y)^(-)或 MoO(y)^(-2)部分之间存在离子键，并指出 Mo=O 与 Al=O 键的相对稳定性。阴离子和中性体中占据最高和部分占据的轨道可以描述为 Mo 原子轨道，因此尽管 Mo 的氧化态高于 Al，但最具能量可及的电子定域在钼中心。
