A Hybrid DFT Study on the Mechanism of the Electron Conductivity of Molecular Devices Composed of Metal and Carbonyl Compounds

Author: Kawabata Hiroshi   Matsui Yoshitaka   Nakayama Ken-ichi   Yokoyama Masaaki   Tachikawa Hiroto  

Publisher: Taylor & Francis Ltd

ISSN: 0892-7022

Source: Molecular Simulation, Vol.30, Iss.13-15, 2004-11, pp. : 923-928

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Abstract

Density functional theory (DFT) calculation at the B3LYP/6-311++G(d,p) level has been applied to one of the high-performance molecular devices, magnesium-naphthalene tetracarboxylic dianhydlide (NTCDA) complex expressed by Mg 4 NTCDA. The electronic state of the complex at the ground state is consisted of a slight ion-pair state expressed by (Mg 4 ) δ+ (NTCDA) δ− . The magnitude of the charge transfer (CT) is estimated to be δ=0.56e. The first and second excitation energies of free NTCDA were calculated to be 3.40 and 3.42 eV, respectively. By the interaction of NTCDA with the Mg atom, a new energy band is generated at low energy region: the excitation energies of Mg 4 NTCDA are calculated to be 0.17 and 1.37 eV, respectively. These bands are assigned to a CT band. The mechanism of the electron conductivity was discussed on the basis of theoretical results.

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