Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations

Jose Ignacio Martinez, Juan Maria García Lastra, M. J. Lopez, J. A. Alonso

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Abstract

The optical spectra of sandwich clusters formed by transition metal atoms (titanium, vanadium, and chromium) intercalated between parallel benzene molecules have been studied by time-dependent density functional theory (TDDFT) and many-body perturbation theory. Sandwiches with different number of layers, including infinite chains, are considered. The lowest excitation energy peaks in the spectra are characteristic of the robust bonding in these complexes. The excitation energies vary in a systematic way with the metal atoms and with the cluster size, and so these materials could be used to tune the optical properties according to specific functionality targets. The differences in the spectra could be used to identify relative abundances of isomers with different spins in experimental studies. As a salient feature, this theoretical spectroscopic analysis predicts the metallization of the infinite (TiBz)(infinity) chain, which is not the case of (CrBz)(infinity).
Original languageEnglish
JournalJournal of Chemical Physics
Volume132
Issue number4
Pages (from-to)044314
ISSN0021-9606
DOIs
Publication statusPublished - 2010

Bibliographical note

Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

  • titanium compounds
  • perturbation theory
  • Bethe-Salpeter equation
  • organometallic compounds
  • density functional theory
  • ultraviolet spectra
  • visible spectra
  • vanadium compounds
  • many-body problems
  • chromium compounds
  • molecular clusters

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