TY - JOUR

T1 - Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations

A1 - Martinez,Jose Ignacio

A1 - García Lastra,Juan Maria

A1 - Lopez,M. J.

A1 - Alonso,J. A.

AU - Martinez,Jose Ignacio

AU - García Lastra,Juan Maria

AU - Lopez,M. J.

AU - Alonso,J. A.

PB - American Institute of Physics

PY - 2010

Y1 - 2010

N2 - 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).

AB - 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).

KW - titanium compounds

KW - perturbation theory

KW - Bethe-Salpeter equation

KW - organometallic compounds

KW - density functional theory

KW - ultraviolet spectra

KW - visible spectra

KW - vanadium compounds

KW - many-body problems

KW - chromium compounds

KW - molecular clusters

UR - http://link.aip.org/link/JCPSA6/v132/i4/p044314/s1

U2 - 10.1063/1.3300129

DO - 10.1063/1.3300129

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

VL - 132

SP - 044314

ER -