Coley, Terry R. and Goddard, William A., III and Baldeschwieler, John D. (1991) Theoretical interpretation of scanning tunneling microscopy images: Application to the molybdenum disulfide family of transition metal dichalcogenides. Journal of Vacuum Science and Technology B, 9 (2). pp. 470-474. ISSN 1071-1023 http://resolver.caltech.edu/CaltechAUTHORS:20120418-154021664
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We have performed ab initio quantum mechanical calculations to describe scanning tunneling microscopy (STM) images of MoS_2 and MoTe_2. These results indicate that the interpretation of the STM images of these and related materials depends sensitively on experimental conditions. For example, determining whether the maximum tunneling current correlates to the top atom (S or Te) or to the second‐layer atom (Mo) requires information on the tip‐sample separation. Based on these results we discuss some STM experimental procedures which would allow assignment of the chemical identity of STM spots with greater certainty.
|Additional Information:||© 1991 American Vacuum Society. Received 24 July 1990; accepted 7 November 1990. This research was supported in part by a grant (No. AFOSR-88-0051) from the Air Force Office of Scientific Research and the Office of Naval Research (N00014-86-K-0214). Preliminary studies were carried out earlier with funding from Hughes Aircraft Company (Mike Gardos). Additional funding came from the National Institutes of Health (R0l GM 37226-03). Calculations were performed on Alliant FX/R-8 and FPS Computing Model 511 mini-supercomputers.|
|Subject Keywords:||SCANNING TUNNELING MICROSCOPY, IMAGE FORMING, AB INITIO CALCULATIONS, MOLYBDENUM SULFIDES, MOLYBDENUM SELENIDES, SURFACE STRUCTURE, TUNNEL EFFECT, CURRENT DENSITY, ELECTRONIC STRUCTURE|
|Classification Code:||PACS: 07.79.Cz, 61.05.-a, 68.35.B-|
|Official Citation:||Theoretical interpretation of scanning tunneling microscopy images: Application to the molybdenum disulfide family of transition metal dichalcogenides Terry R. Coley, William A. Goddard, and John D. Baldeschwieler J. Vac. Sci. Technol. B 9, 470 (1991); http://dx.doi.org/10.1116/1.585591|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Ruth Sustaita|
|Deposited On:||19 Apr 2012 14:30|
|Last Modified:||26 Dec 2012 15:05|
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