DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Real-space pseudopotential calculations for simulating noncontact atomic force microscopy images

Authors:
 [1];  [2];  [3]
  1. Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712
  2. Center for Computational Materials, Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712
  3. Department of Physics, Department Chemical Engineering, Center for Computational Materials, Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1436205
Grant/Contract Number:  
FG02-06ER46286
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Vacuum Science and Technology B
Additional Journal Information:
Journal Name: Journal of Vacuum Science and Technology B Journal Volume: 36 Journal Issue: 4; Journal ID: ISSN 2166-2746
Publisher:
American Vacuum Society
Country of Publication:
United States
Language:
English

Citation Formats

Fan, Dingxin, Sakai, Yuki, and Chelikowsky, James R. Real-space pseudopotential calculations for simulating noncontact atomic force microscopy images. United States: N. p., 2018. Web. doi:10.1116/1.5029827.
Fan, Dingxin, Sakai, Yuki, & Chelikowsky, James R. Real-space pseudopotential calculations for simulating noncontact atomic force microscopy images. United States. https://doi.org/10.1116/1.5029827
Fan, Dingxin, Sakai, Yuki, and Chelikowsky, James R. Sun . "Real-space pseudopotential calculations for simulating noncontact atomic force microscopy images". United States. https://doi.org/10.1116/1.5029827.
@article{osti_1436205,
title = {Real-space pseudopotential calculations for simulating noncontact atomic force microscopy images},
author = {Fan, Dingxin and Sakai, Yuki and Chelikowsky, James R.},
abstractNote = {},
doi = {10.1116/1.5029827},
journal = {Journal of Vacuum Science and Technology B},
number = 4,
volume = 36,
place = {United States},
year = {2018},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1116/1.5029827

Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Direct Imaging of Covalent Bond Structure in Single-Molecule Chemical Reactions
journal, May 2013


Higher-order finite-difference pseudopotential method: An application to diatomic molecules
journal, October 1994


The Chemical Structure of a Molecule Resolved by Atomic Force Microscopy
journal, August 2009


The Electric Field of CO Tips and Its Relevance for Atomic Force Microscopy
journal, February 2016


Interpretation of the atomic scale contrast obtained on graphite and single-walled carbon nanotubes in the dynamic mode of atomic force microscopy
journal, February 2005


Contrast inversion in non-contact atomic force microscopy imaging of C 60 molecules
journal, June 2009


Local Electronic and Chemical Structure of Oligo-acetylene Derivatives Formed Through Radical Cyclizations at a Surface
journal, January 2014

  • Riss, Alexander; Wickenburg, Sebastian; Gorman, Patrick
  • Nano Letters, Vol. 14, Issue 5
  • DOI: 10.1021/nl403791q

The pseudopotential-density functional method applied to nanostructures
journal, March 2000


Self-consistent-field calculations using Chebyshev-filtered subspace iteration
journal, November 2006

  • Zhou, Yunkai; Saad, Yousef; Tiago, Murilo L.
  • Journal of Computational Physics, Vol. 219, Issue 1
  • DOI: 10.1016/j.jcp.2006.03.017

CO tip functionalization in subatomic resolution atomic force microscopy
journal, October 2015

  • Kim, Minjung; Chelikowsky, James R.
  • Applied Physics Letters, Vol. 107, Issue 16
  • DOI: 10.1063/1.4934273

Tip-sample interaction effects in scanning-tunneling and atomic-force microscopy
journal, February 1990


Simulating contrast inversion in atomic force microscopy imaging with real-space pseudopotentials
journal, February 2017


Different tips for high-resolution atomic force microscopy and scanning tunneling microscopy of single molecules
journal, February 2013

  • Mohn, Fabian; Schuler, Bruno; Gross, Leo
  • Applied Physics Letters, Vol. 102, Issue 7
  • DOI: 10.1063/1.4793200

Inhomogeneous Electron Gas
journal, November 1964


Repulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging
journal, May 2016

  • Lee, Alex J.; Sakai, Yuki; Kim, Minjung
  • Applied Physics Letters, Vol. 108, Issue 19
  • DOI: 10.1063/1.4948600

Parallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration
journal, December 2006


PARSEC – the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures
journal, April 2006

  • Kronik, Leeor; Makmal, Adi; Tiago, Murilo L.
  • physica status solidi (b), Vol. 243, Issue 5
  • DOI: 10.1002/pssb.200541463

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980


Quantitative Atomic Resolution Force Imaging on Epitaxial Graphene with Reactive and Nonreactive AFM Probes
journal, October 2012

  • Boneschanscher, Mark P.; van der Lit, Joost; Sun, Zhixiang
  • ACS Nano, Vol. 6, Issue 11
  • DOI: 10.1021/nn3040155

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981


High resolution SPM imaging of organic molecules with functionalized tips
journal, July 2017


First-Principles Atomic Force Microscopy Image Simulations with Density Embedding Theory
journal, April 2016


CO Tip Functionalization Inverts Atomic Force Microscopy Contrast via Short-Range Electrostatic Forces
journal, April 2014


Real-Space Identification of Intermolecular Bonding with Atomic Force Microscopy
journal, September 2013


Bond-Order Discrimination by Atomic Force Microscopy
journal, September 2012


Direct quantitative measurement of the C═O⋅⋅⋅H–C bond by atomic force microscopy
journal, May 2017

  • Kawai, Shigeki; Nishiuchi, Tomohiko; Kodama, Takuya
  • Science Advances, Vol. 3, Issue 5
  • DOI: 10.1126/sciadv.1603258

Interpretation of “true atomic resolution” images of graphite (0001) in noncontact atomic force microscopy
journal, September 2000


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Prospects for Resolving Chemical Structure by Atomic Force Microscopy: A First-Principles Study
journal, November 2010

  • Guo, Chun-Sheng; Van Hove, Michel A.; Zhang, Rui-Qin
  • Langmuir, Vol. 26, Issue 21
  • DOI: 10.1021/la101317s

Efficient pseudopotentials for plane-wave calculations
journal, January 1991