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Title: First-principles analysis of the STM image heights of styrene on Si(100)

Abstract

In this paper, we report on theoretical investigations of scanning tunneling spectroscopy (STM) image heights on Si(100). Calculations are performed using density functional theory (DFT) within the Keldysh nonequilibrium Green’s function (NEGF) formalism. The nonequilibrium potential drop between Si(100) and a STM tip is determined self-consistently. This potential drop is found to play an important role in the calculated image height characteristics of adsorbed hydrocarbons by lowering the vacuum barrier and shifting molecular levels. Numerical data collected for image heights of styrene against a hydrogen passivated Si(100) background are found to agree quantitatively with the corresponding experimental results. Finally, we also present a comparison between results obtained by the NEGF-DFT formalism and the Tersoff-Hamann approximation, showing that nonequilibrium analysis can be important in the study of STM image heights of molecules.

Authors:
 [1];  [2];  [3];  [2]
  1. Purdue Univ., West Lafayette, IN (United States). NSF Network for Computational Nanotechnology
  2. McGill Univ., Montreal, QC (Canada). Centre for the Physics of Materials. Dept. of Physics
  3. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States); Purdue Univ., West Lafayette, IN (United States); McGill Univ., Montreal, QC (Canada)
Sponsoring Org.:
USDOE; National Science Foundation (NSF); Natural Sciences and Engineering Research Council of Canada (NSERC); Fonds de recherche du Québec - Nature et technologies (FRQNT) (Canada)
OSTI Identifier:
1426996
Report Number(s):
SAND2007-0604J
Journal ID: ISSN 1098-0121; 524407
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 76; Journal Issue: 4; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Bevan, K. H., Zahid, F., Kienle, D., and Guo, H. First-principles analysis of the STM image heights of styrene on Si(100). United States: N. p., 2007. Web. doi:10.1103/PhysRevB.76.045325.
Bevan, K. H., Zahid, F., Kienle, D., & Guo, H. First-principles analysis of the STM image heights of styrene on Si(100). United States. doi:10.1103/PhysRevB.76.045325.
Bevan, K. H., Zahid, F., Kienle, D., and Guo, H. Mon . "First-principles analysis of the STM image heights of styrene on Si(100)". United States. doi:10.1103/PhysRevB.76.045325. https://www.osti.gov/servlets/purl/1426996.
@article{osti_1426996,
title = {First-principles analysis of the STM image heights of styrene on Si(100)},
author = {Bevan, K. H. and Zahid, F. and Kienle, D. and Guo, H.},
abstractNote = {In this paper, we report on theoretical investigations of scanning tunneling spectroscopy (STM) image heights on Si(100). Calculations are performed using density functional theory (DFT) within the Keldysh nonequilibrium Green’s function (NEGF) formalism. The nonequilibrium potential drop between Si(100) and a STM tip is determined self-consistently. This potential drop is found to play an important role in the calculated image height characteristics of adsorbed hydrocarbons by lowering the vacuum barrier and shifting molecular levels. Numerical data collected for image heights of styrene against a hydrogen passivated Si(100) background are found to agree quantitatively with the corresponding experimental results. Finally, we also present a comparison between results obtained by the NEGF-DFT formalism and the Tersoff-Hamann approximation, showing that nonequilibrium analysis can be important in the study of STM image heights of molecules.},
doi = {10.1103/PhysRevB.76.045325},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 4,
volume = 76,
place = {United States},
year = {2007},
month = {7}
}

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Cited by: 16 works
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