小尺寸VmOn+团簇的激光光解和密度泛函计算

通过激光溅射法产生了V₂O_n⁺ (n=1, 2), V₃O_n⁺ (n=1, 2, 3)和V₄O₃⁺等缺氧的钒氧团簇，并采用532和266 nm波长的激光对它们进行了光解研究. 利用密度泛函理论计算与激光光解实验相结合确定了这些团簇的几何结构和可能的光解通道. 激光光解实验表明V

Photodissociation and Density Functional Calculations of Small VmOn+ Clusters

Oxygen-poor vanadium oxide clusters, V₂O_n⁺ (n=1, 2), V₃O_n⁺ (n=1, 2, 3), and V₄O₃⁺, were produced by laser vaporization and were mass-selected and photodissociated with 532 and 266 nm photons. The geometric structures and possible dissociation channels of these clusters were determined based on the comparison of density functional calculations and pho-todissociation experiments. The experiments show that the dissociation of V₂O⁺, V₂O₂⁺, and V₃O₃⁺ mainly occurs by loss of VO, while the dissociation of V₃O⁺ and V₄O₃⁺ mainly occurs by loss of V atom. For the dissociation of V₃O₂⁺, the VO loss channel is slightly dominant compared to the V loss channel. The combination of experimental results and theoretical calculations suggests that the V loss channels of V₃O⁺ and V₄O₃⁺ are single photon processes at both 532 and 266 nm. The VO loss channels of V₂O₂⁺ and V₃O₃⁺ are multiple-photon processes at both 532 and 266 nm.