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Molecular Dynamics Simulation Study on a Monolayer of Half [2]Rotaxane Self-Assembled on Au(111)

Jang, Yun Hee and Jang, Seung Soon and Goddard, William A., III (2005) Molecular Dynamics Simulation Study on a Monolayer of Half [2]Rotaxane Self-Assembled on Au(111). Journal of the American Chemical Society, 127 (13). pp. 4959-4964. ISSN 0002-7863. doi:10.1021/ja044762w.

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The self-assembled monolayer (SAM) structure of the tetrathiafulvalene-side half of the Stoddart−Heath type [2]rotaxane on Au(111) surface was investigated using molecular dynamics (MD) simulations. We find that the orientation of the cyclobis(paraquat-p-phenylene) (CBPQT) ring depends dramatically on the coverage, changing in order to obtain highly packed SAMs. The ring lies with its large hollow parallel to the surface at lower coverage (up to one CBPQT per 27 surface Au atoms with a footprint of 1.9 nm^2; 1/27) when free space is available around it, but as the coverage increases (up to one CBPQT per 12 surface Au atoms with a footprint of 0.9 nm^2; 1/12), it tilts completely around its axis and lies with its smaller side (paraquat or phenyl ring) parallel to the surface to accommodate the reduced area available. We find that the best packing densities correspond to one CBPQT per 12−18 surface Au atoms (1/18−1/12) with footprints in the range between 0.9 nm^2 and 1.3 nm^2.

Item Type:Article
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URLURL TypeDescription Information
Jang, Yun Hee0000-0002-6604-5813
Jang, Seung Soon0000-0002-1920-421X
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2005 American Chemical Society. Received 30 August 2004. Published online 12 March 2005. Published in print 1 April 2005. We thank Prof. J. Fraser Stoddart, Dr. Hsian-Rong Tseng, Dr. Amar Flood, and Dr. Bo W. Laursen at UCLA and Prof. James Heath of Caltech for helpful discussions. This work was initiated with support by the National Science Foundation [NIRT] and continued with support from MARCO-FENA. In addition, the facilities of the MSC were supported by ONR-DURIP, ARO-DURIP, NSF-MRI, and IBM (SUR Grant).
Funding AgencyGrant Number
Microelectronics Advanced Research Corporation (MARCO)UNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Center on Functional Engineered NanoArchitectonics (FENA)UNSPECIFIED
Issue or Number:13
Record Number:CaltechAUTHORS:20170420-110832847
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Official Citation:Molecular Dynamics Simulation Study on a Monolayer of Half [2]Rotaxane Self-Assembled on Au(111) Yun Hee Jang, Seung Soon Jang, and William A. Goddard, III Journal of the American Chemical Society 2005 127 (13), 4959-4964 DOI: 10.1021/ja044762w
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:76762
Deposited On:20 Apr 2017 18:32
Last Modified:15 Nov 2021 17:02

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