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Efficiency of π−π Tunneling in [2]Rotaxane Molecular Electronic Switches

Kim, Yong-Hoon and Goddard, William A., III (2007) Efficiency of π−π Tunneling in [2]Rotaxane Molecular Electronic Switches. Journal of Physical Chemistry C, 111 (12). pp. 4831-4837. ISSN 1932-7447. doi:10.1021/jp065302n.

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We perform large-scale density functional and matrix Green's function calculations, and study the coherent charge tunneling properties of molecular electronic devices based on the central part of [2]rotaxane molecules. We extract molecular core regions from realistic monolayer configurations with folded molecular structures and sandwich them between Au(111) electrodes to form device models. We show that the electrical switching behavior can be observed within the π−π stacked serial arrangement of redox-active components in the [2]rotaxane monolayer as with the parallel arrangement in the [2]catenane case. We thus demonstrate the effectiveness of the π−π electron tunneling and the universality of the switching mechanism based on the energetic movement of frontier orbitals accompanying the conformational switching. In addition, via considering the energetic ordering of highest-occupied molecular orbital (HOMO) and HOMO-1 levels that originated from tetrathiafulvalene and dioxynaphthalene in several ground-state conformation device models, we show that the molecule−electrode configurations critically affect the device functionality.

Item Type:Article
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URLURL TypeDescription
Kim, Yong-Hoon0000-0001-5209-4908
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2007 American Chemical Society. Received 16 August 2006. Published online 3 March 2007. Published in print 1 March 2007. The authors thank Dr. Seung Soon Jang and Prof. Yun Hee Jang for their invaluable assistance in the initial phase of this work. Yong-Hoon Kim also gratefully acknowledges Prof. Amar Flood and Mr. Jang Wook Choi for insightful discussions. Yong-Hoon Kim was supported by the Korea Research Foundation Grant funded by the Korean Government (KRF-2005-041-C00125), in which main calculations were performed by using the supercomputing resource of the Korea Institute of Science and Technology Information. William A. Goddard III was supported by NSF-NIRT, MARCO-FENA, Intel, ONR-DURIP, ARO-DURIP, NSF-MRI, and the Beckman Institute.
Funding AgencyGrant Number
National Research Foundation of KoreaKRF-2005-041-C00125
Microelectronics Advanced Research Corporation (MARCO)UNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Center on Functional Engineered NanoArchitectonics (FENA)UNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Issue or Number:12
Record Number:CaltechAUTHORS:20170609-085814952
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Official Citation:Efficiency of π−π Tunneling in [2]Rotaxane Molecular Electronic Switches Yong-Hoon Kim and William A. Goddard, III The Journal of Physical Chemistry C 2007 111 (12), 4831-4837 DOI: 10.1021/jp065302n
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:78048
Deposited By: Ruth Sustaita
Deposited On:09 Jun 2017 16:26
Last Modified:15 Nov 2021 17:36

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