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First-principles study of the switching mechanism of [2]catenane molecular electronic devices

Kim, Yong-Hoon and Jang, Seung Soon and Jang, Yun Hee and Goddard, William A., III (2005) First-principles study of the switching mechanism of [2]catenane molecular electronic devices. Physical Review Letters, 94 (15). Art. No. 156801. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:KIMprl05

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Abstract

We present a first-principles study of the coherent charge transport properties of bistable [2]catenane molecular monolayers sandwiched between Au(111) electrodes. We find that conduction channels around the Fermi level are dominated by the two highest occupied molecular orbital levels from tetrathiafulvalene (TTF) and dioxynaphthalene (DNP) and the two lowest unoccupied molecular orbital levels from tetracationic cyclophane (CBPQT(4+)), and the OFF to ON switching results from the energetic shifts of these orbitals as CBPQT(4+) moves from TTF to DNP. We show that the superposition principle can be adopted for predicting the function of the composite device.


Item Type:Article
Additional Information:©2005 The American Physical Society. Received 30 June 2004; published 21 April 2005. We thank Fraser Stoddart, James Heath, Yi Luo, Hsian-Rong Tseng, Amar Flood, and Wei-Qiao Deng for helpful discussions. This work was supported by NSF-NIRT and MARCO-FENA. The facilities of the MSC were supported by ONR-DURIP, ARO-DURIP, NSF-MRI, and the Beckman Institute. Y.-H. Kim also acknowledges the support from IPAM at UCLA.
Subject Keywords:ab initio calculations; organic semiconductors; monolayers; Fermi level; molecular electronics
Record Number:CaltechAUTHORS:KIMprl05
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:KIMprl05
Alternative URL:http://dx.doi.org/10.1103/PhysRevLett.94.156801
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:3436
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:07 Jun 2006
Last Modified:18 Sep 2014 18:11

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