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Quantum chemical investigations on electron transport characteristics of porphyrin and metal-porphyrin
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2007 (English)In: Chemical Research in Chinese Universities, ISSN 1005-9040, Vol. 23, no 1, 87-91 p.Article in journal (Refereed) Published
Abstract [en]

Recently, molecular electronics has become increasingly important. By applying the hybrid density functional theory coupled with the Green's function method, the current-voltage characteristics of the molecular junctions composed of gold-porphyrin-gold and gold-copper porphyrin-gold were investigated. The role of the metal coordination effect in organic molecular electron transport was highlighted. Although the thresholds of the bias voltage for both molecules were almost the same, approximately 0.9 V, the metal compound showed a larger increase in current because of the metal-coordination-enhanced molecule-electrode coupling in the frontier molecular orbitals.

Place, publisher, year, edition, pages
2007. Vol. 23, no 1, 87-91 p.
Keyword [en]
electron transport, elastic-scattering, transmission, current-voltage characteristics, molecular wires, room-temperature, carbon nanotube, atomic wires, conductance, resistance, junctions, transistor, formalism
URN: urn:nbn:se:kth:diva-16368ISI: 000244006800017ScopusID: 2-s2.0-68049135606OAI: diva2:334410
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Luo, Yi
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Theoretical Chemistry
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