Computational simulation of subatomic-resolution AFM and STM images for graphene/hexagonal boron nitride heterostructures with intercalated defects

Lee, Junsu; Kim, Minjung; Chelikowsky, James R.; Kim, Gunn

doi:10.1103/PhysRevB.94.035447

Title: Computational simulation of subatomic-resolution AFM and STM images for graphene/hexagonal boron nitride heterostructures with intercalated defects

Authors:: Lee, Junsu; Kim, Minjung; Chelikowsky, James R.; Kim, Gunn

Publication Date:: Fri Jul 29 00:00:00 EDT 2016

Sponsoring Org.:: USDOE

OSTI Identifier:: 1275982

Grant/Contract Number:: FG02-06ER46286; AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 94 Journal Issue: 3; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Lee, Junsu, Kim, Minjung, Chelikowsky, James R., and Kim, Gunn. Computational simulation of subatomic-resolution AFM and STM images for graphene/hexagonal boron nitride heterostructures with intercalated defects.  United States: N. p., 2016. 
Web.  doi:10.1103/PhysRevB.94.035447.

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                    Lee, Junsu, Kim, Minjung, Chelikowsky, James R., & Kim, Gunn. Computational simulation of subatomic-resolution AFM and STM images for graphene/hexagonal boron nitride heterostructures with intercalated defects.  United States.  https://doi.org/10.1103/PhysRevB.94.035447

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                    Lee, Junsu, Kim, Minjung, Chelikowsky, James R., and Kim, Gunn. Fri .  
"Computational simulation of subatomic-resolution AFM and STM images for graphene/hexagonal boron nitride heterostructures with intercalated defects".  United States.  https://doi.org/10.1103/PhysRevB.94.035447.

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@article{osti_1275982,

  title        = {Computational simulation of subatomic-resolution AFM and STM images for graphene/hexagonal boron nitride heterostructures with intercalated defects},

  author       = {Lee, Junsu and Kim, Minjung and Chelikowsky, James R. and Kim, Gunn},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.94.035447},

  journal      = {Physical Review B},

  number       = 3,

  volume       = 94,

  place        = {United States},

  year         = {Fri Jul 29 00:00:00 EDT 2016},

  month        = {Fri Jul 29 00:00:00 EDT 2016}

}

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Title: Computational simulation of subatomic-resolution AFM and STM images for graphene/hexagonal boron nitride heterostructures with intercalated defects

Citation Formats

Direct-bandgap properties and evidence for ultraviolet lasing of hexagonal boron nitride single crystal journal, May 2004

The mechanisms underlying the enhanced resolution of atomic force microscopy with functionalized tips journal, December 2010

Generalized Gradient Approximation Made Simple journal, October 1996

Dynamic atomic force microscopy methods journal, September 2002

Vertical field-effect transistor based on graphene–WS2 heterostructures for flexible and transparent electronics journal, December 2012

Quantum-Confined Electronic States in Atomically Well-Defined Graphene Nanostructures journal, November 2011

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

Density functional calculation of transition metal adatom adsorption on graphene journal, February 2008

Simulated non-contact atomic force microscopy for GaAs surfaces based on real-space pseudopotentials journal, June 2014

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

A Platform for Large-Scale Graphene Electronics - CVD Growth of Single-Layer Graphene on CVD-Grown Hexagonal Boron Nitride journal, April 2013

Scanning tunnelling microscopy and spectroscopy of ultra-flat graphene on hexagonal boron nitride journal, February 2011

Van der Waals heterostructures journal, July 2013

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

Density functional theory study of Fe, Co, and Ni adatoms and dimers adsorbed on graphene journal, June 2009

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

Recent Trends in Surface Characterization and Chemistry with High-Resolution Scanning Force Methods journal, November 2010

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

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Synthesis of Monolayer Hexagonal Boron Nitride on Cu Foil Using Chemical Vapor Deposition journal, December 2011

Frictional Characteristics of Atomically Thin Sheets journal, April 2010

Local Electronic Properties of Graphene on a BN Substrate via Scanning Tunneling Microscopy journal, June 2011

Efficient First-Principles Simulation of Noncontact Atomic Force Microscopy for Structural Analysis journal, May 2009

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Theory of the scanning tunneling microscope journal, January 1985

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

Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal, January 2006

Mapping the One-Dimensional Electronic States of Nanotube Peapod Structures journal, January 2002

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

Synthesis of Few-Layer Hexagonal Boron Nitride Thin Film by Chemical Vapor Deposition journal, October 2010

Field-Effect Tunneling Transistor Based on Vertical Graphene Heterostructures journal, February 2012

Revealing the Angular Symmetry of Chemical Bonds by Atomic Force Microscopy journal, April 2012

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Boron nitride substrates for high-quality graphene electronics journal, August 2010

Bandgap modulation of carbon nanotubes by encapsulated metallofullerenes journal, February 2002

Quantitative Atomic Force Microscopy with Carbon Monoxide Terminated Tips journal, January 2011

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

The two-dimensional phase of boron nitride: Few-atomic-layer sheets and suspended membranes journal, March 2008

Substrate-induced band gap in graphene on hexagonal boron nitride: Ab initio density functional calculations journal, August 2007

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

Organic structure determination using atomic-resolution scanning probe microscopy journal, August 2010

Efficient pseudopotentials for plane-wave calculations journal, January 1991

Direct-bandgap properties and evidence for ultraviolet lasing of hexagonal boron nitride single crystal
journal, May 2004

The mechanisms underlying the enhanced resolution of atomic force microscopy with functionalized tips
journal, December 2010

Generalized Gradient Approximation Made Simple
journal, October 1996

Dynamic atomic force microscopy methods
journal, September 2002

Vertical field-effect transistor based on graphene–WS2 heterostructures for flexible and transparent electronics
journal, December 2012

Quantum-Confined Electronic States in Atomically Well-Defined Graphene Nanostructures
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journal, May 2013

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journal, February 2008

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journal, June 2014

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journal, April 2013

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Van der Waals heterostructures
journal, July 2013

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journal, November 2006

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journal, June 2009

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

Recent Trends in Surface Characterization and Chemistry with High-Resolution Scanning Force Methods
journal, November 2010

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Synthesis of Monolayer Hexagonal Boron Nitride on Cu Foil Using Chemical Vapor Deposition
journal, December 2011

Frictional Characteristics of Atomically Thin Sheets
journal, April 2010

Local Electronic Properties of Graphene on a BN Substrate via Scanning Tunneling Microscopy
journal, June 2011

Efficient First-Principles Simulation of Noncontact Atomic Force Microscopy for Structural Analysis
journal, May 2009

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

Theory of the scanning tunneling microscope
journal, January 1985

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

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

Mapping the One-Dimensional Electronic States of Nanotube Peapod Structures
journal, January 2002

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

Synthesis of Few-Layer Hexagonal Boron Nitride Thin Film by Chemical Vapor Deposition
journal, October 2010

Field-Effect Tunneling Transistor Based on Vertical Graphene Heterostructures
journal, February 2012

Revealing the Angular Symmetry of Chemical Bonds by Atomic Force Microscopy
journal, April 2012

Commensurate–incommensurate transition in graphene on hexagonal boron nitride
journal, April 2014

Boron nitride substrates for high-quality graphene electronics
journal, August 2010

Bandgap modulation of carbon nanotubes by encapsulated metallofullerenes
journal, February 2002

Quantitative Atomic Force Microscopy with Carbon Monoxide Terminated Tips
journal, January 2011

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

The two-dimensional phase of boron nitride: Few-atomic-layer sheets and suspended membranes
journal, March 2008

Substrate-induced band gap in graphene on hexagonal boron nitride: Ab initio density functional calculations
journal, August 2007

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

Organic structure determination using atomic-resolution scanning probe microscopy
journal, August 2010

Efficient pseudopotentials for plane-wave calculations
journal, January 1991