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Possibilities of molecule‐based spintoronics of DNA wires, sheets, and related materials
Author(s) -
Kawakami Takashi,
Taniguchi Takeshi,
Hamamoto Tomohiro,
Kitagawa Yasutaka,
Okumura Mitsutaka,
Yamaguchi Kizashi
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20739
Subject(s) - ab initio , ab initio quantum chemistry methods , chemistry , molecule , quantum , electron , molecular wire , superconductivity , kondo effect , electronic correlation , condensed matter physics , physics , computational chemistry , chemical physics , quantum mechanics
Our theoretical efforts toward molecule‐based magnetic conductors and superconductors on the basis of ab initio Hamiltonians and effective model Hamiltonians are summarized in relation to recently developed DNA‐based molecular materials. Guanine and adenine derivatives coupling with organic radicals (R) are investigated as possible π– R components. To elucidate electronic and magnetic properties of these species, effective exchange integrals ( J ab ) for magnetic clusters are calculated by ab initio hybrid density functional (HDFT) methods. The ab initio J ab values are numerically reproduced by using model Hamiltonians such as the t‐J, Kondo, Anderson, and RKKY models. The theoretical possibilities of organic magnetic conductors are elucidated on the basis of these models for self‐assembled DNA wires, sheets, and related materials. The use of these materials for nanoscale molecular electronic devices is also elucidated theoretically in relation to an important role of electron–electron repulsion effect for quantum electron transport, together with the electron‐exchange interaction in the Kondo effect. The implications of the calculated results are finally discussed to obtain a unified picture of many p–d, π–d, and π–R molecule‐based systems with strong electron correlations. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005