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Theoretical Description of the STM Images of Alkanes and Substituted Alkanes Adsorbed on Graphite

Faglioni, Francesco and Claypool, Christopher L. and Lewis, Nathan S. and Goddard, William A., III (1997) Theoretical Description of the STM Images of Alkanes and Substituted Alkanes Adsorbed on Graphite. Journal of Physical Chemistry B, 101 (31). pp. 5996-6020. ISSN 1520-6106. doi:10.1021/jp9701808.

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A theoretical model based on perturbation theory has been developed to predict the scanning tunneling microscopy (STM) images of molecules adsorbed on graphite. The model is applicable to a variety of different molecules with reasonable computational effort and provides images that are in qualitative agreement with experimental results. The model predicts that topographic effects will dominate the STM images of alkanes on graphite surfaces. The computations correlate well with the STM data of functionalized alkanes and allow assessment of the structure and orientation of most of the functionalized alkanes that have been studied experimentally. In addition, the computations suggest that the highly diffuse virtual orbitals of the adsorbed molecules, despite being much farther in energy from the Fermi level of the graphite than the occupied orbitals, may play an important role in determining the STM image contrast of such systems.

Item Type:Article
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URLURL TypeDescription
Faglioni, Francesco0000-0002-3327-8848
Lewis, Nathan S.0000-0001-5245-0538
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1997 American Chemical Society. Received: January 7, 1997; In Final Form: April 16, 1997. The research was funded by NSF (CHE 9522179 and ASC 9217368, W.A.G.; and CHE-9634152, N.S.L.). C.C. also acknowledges the NIH for a predoctoral training grant. The facilities of the MSC are also supported by grants from DOE-BCTR, Chevron Petroleum Technology Co., Asahi Chemical, Aramco, Owens-Corning, Asahi Glass, Chevron Research Technology Co., Chevron Chemical Co., Hercules, Avery-Dennison, BP Chemical, and the Beckman Institute.
Funding AgencyGrant Number
NIH Predoctoral FellowshipUNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
Chevron Petroleum Technology Co.UNSPECIFIED
Chevron Research and Technology Co.UNSPECIFIED
Chevron Chemical Co.UNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Issue or Number:31
Record Number:CaltechAUTHORS:20180720-141156787
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Official Citation:Theoretical Description of the STM Images of Alkanes and Substituted Alkanes Adsorbed on Graphite Francesco Faglioni, Christopher L. Claypool, Nathan S. Lewis, and William A. Goddard III The Journal of Physical Chemistry B 1997 101 (31), 5996-6020 DOI: 10.1021/jp9701808
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:88079
Deposited By: George Porter
Deposited On:23 Jul 2018 20:29
Last Modified:18 Apr 2023 18:59

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