Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, USA.
Phys Chem Chem Phys. 2011 May 7;13(17):7685-91. doi: 10.1039/c0cp01674h. Epub 2011 Mar 16.
Anion photoelectron spectroscopic experiments and calculations based on density functional theory have been used to investigate and uniquely identify the structural, electronic, and magnetic properties of both neutral and anionic (Rh(m)Co(n)) and (Rh(m)Co(n))(-) (m=1-5, n=1-2) clusters, respectively. Negative ion photoelectron spectra are presented for electron binding energies up to 3.493 eV. The calculated electron affinities and vertical detachment energies are in good agreement with the measured values. Computational results for geometric structures and magnetic moments of both cluster anions and their neutrals are presented.
基于密度泛函理论的阴离子光电离谱实验和计算被用于研究和独特地识别中性和阴离子(Rh(m)Co(n)) 和 (Rh(m)Co(n))(-)(m=1-5,n=1-2)团簇的结构、电子和磁性质,分别。给出了电子结合能高达 3.493 eV 的负离子光电子能谱。计算得到的电子亲和能和垂直离化能与实验值吻合较好。给出了两种团簇阴离子及其中性体的几何结构和磁矩的计算结果。