Spectroscopy of Ni-n(benzene)(m) anion complexes

Authors

B. K. Rao, Virginia Commonwealth University
P. Jena, Virginia Commonwealth University

Document Type

Article

Original Publication Date

2002

Journal/Book/Conference Title

The Journal of Chemical Physics

Volume

117

Issue

11

DOI of Original Publication

10.1063/1.1499954

Comments

Originally published at http://dx.doi.org/10.1063/1.1499954

Date of Submission

October 2015

Abstract

Total energy calculations based on the generalized gradient approximation to the density functional theory reveal that the Ni(benzene) and Ni(benzene)2 anions are unstable against autodetachment of the additional electron while other anion complexes containing more than one Ni atom are stable. Although the adiabatic electron affinities increase with Ni content, they are significantly smaller than those in pure Ni clusters containing the same number of Ni atoms. The difference between adiabatic electron affinities and vertical detachment energies are around 0.2 eV in most cases, indicating that the equilibrium geometries of Nin(benzene)−m are not significantly altered from their corresponding neutral geometries. The vertical transitions from the anion to the neutral provide new insight into the magnetic moment of these organometallic complexes.

Rights

Rao, B. K., Jena, P. Spectroscopy of Ni-n(benzene)(m) anion complexes. The Journal of Chemical Physics 117, 5234 (2002). Copyright © 2002 AIP Publishing LLC.

Is Part Of

VCU Physics Publications