메뉴 건너뛰기




Volumn 4, Issue 10, 2013, Pages 1592-1596

Atom-scale reaction pathways and free-energy landscapes in oxygen plasma etching of graphene

Author keywords

etching; first principles simulations; free energy; graphene; oxygen; reactive dynamics

Indexed keywords

FIRST-PRINCIPLES MOLECULAR DYNAMICS; FIRST-PRINCIPLES SIMULATIONS; FREE-ENERGY LANDSCAPE; OXYGEN PLASMA ETCHING; PLASMA CONDITIONS; REACTION PATHWAYS; SAMPLING TECHNIQUE; TWO-STEP MECHANISMS;

EID: 84878080714     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz400666h     Document Type: Article
Times cited : (35)

References (37)
  • 2
    • 4243606192 scopus 로고
    • Unified Approach for Molecular Dynamics and Density-Functional Theory
    • Car, R.; Parrinello, M. Unified Approach for Molecular Dynamics and Density-Functional Theory Phys. Rev. Lett. 1985, 55, 2471-2474
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471-2474
    • Car, R.1    Parrinello, M.2
  • 4
    • 27744475163 scopus 로고    scopus 로고
    • Experimental observation of the quantum Hall effect and Berry's phase in graphene
    • DOI 10.1038/nature04235, PII N04235
    • Zhang, Y.; Tan, Y.-W.; Stormer, H. L.; Kim, P. Experimental Observation of the Quantum Hall Effect and Berry's Phase in Graphene Nature 2005, 438, 201-204 (Pubitemid 41599868)
    • (2005) Nature , vol.438 , Issue.7065 , pp. 201-204
    • Zhang, Y.1    Tan, Y.-W.2    Stormer, H.L.3    Kim, P.4
  • 5
    • 39249083437 scopus 로고    scopus 로고
    • Magnetic Ordering in Hexagonally Bonded Sheets with First-Row Elements
    • Okada, S.; Oshiyama, A. Magnetic Ordering in Hexagonally Bonded Sheets with First-Row Elements Phys. Rev. Lett. 2001, 87, 146803
    • (2001) Phys. Rev. Lett. , vol.87 , pp. 146803
    • Okada, S.1    Oshiyama, A.2
  • 6
    • 33751110207 scopus 로고    scopus 로고
    • Half-metallic graphene nanoribbons
    • DOI 10.1038/nature05180, PII NATURE05180
    • Son, Y.-W.; Cohen, M. L.; Louie, S. G. Half-Metallic Graphene Nanoribbons Nature 2007, 444, 347-349 (Pubitemid 44764106)
    • (2006) Nature , vol.444 , Issue.7117 , pp. 347-349
    • Son, Y.-W.1    Cohen, M.L.2    Louie, S.G.3
  • 9
    • 34447552365 scopus 로고    scopus 로고
    • Preparation and oxygen reduction activity of BN-doped carbons
    • DOI 10.1016/j.carbon.2007.04.031, PII S0008622307001972
    • Ozaki, J.; Kimura, N.; Anahara, T.; Oya, A. Preparation and Oxygen Reduction Activity of BN-Doped Carbons Carbon 2007, 45, 1847-1853 (Pubitemid 47069239)
    • (2007) Carbon , vol.45 , Issue.9 , pp. 1847-1853
    • Ozaki, J.-i.1    Kimura, N.2    Anahara, T.3    Oya, A.4
  • 12
  • 14
    • 84878042094 scopus 로고
    • Copyright IBM Corp. and MPI für Festkörperforschung: Stuttgart, 1997-2001.
    • CPMD; Copyright IBM Corp., 1990-2013, and MPI für Festkörperforschung: Stuttgart, 1997-2001.
    • (1990) CPMD
  • 15
    • 0001702831 scopus 로고    scopus 로고
    • Free energy from constrained molecular dynamics
    • DOI 10.1063/1.477419, PII S0021960698510422
    • Sprik, M.; Ciccotti, G. Free Energy from Constrained Molecular Dynamics J. Chem. Phys. 1998, 109, 7737-7744 (Pubitemid 128678344)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.18 , pp. 7737-7744
    • Sprik, M.1    Ciccotti, G.2
  • 17
    • 0041810451 scopus 로고    scopus 로고
    • Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics
    • Iannuzzi, M.; Laio, A.; Parrinello, M. Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics Phys. Rev. Lett. 2003, 90, 238302
    • (2003) Phys. Rev. Lett. , vol.90 , pp. 238302
    • Iannuzzi, M.1    Laio, A.2    Parrinello, M.3
  • 18
    • 34547794301 scopus 로고    scopus 로고
    • Possible mechanism of proton transfer through peptide groups in the H-pathway of the bovine cytochrome c oxidase
    • DOI 10.1021/ja070464y
    • Kamiya, K.; Boero, M.; Tateno, M.; Shiraishi, K.; Oshiyama, A. Possible Mechanism of Proton Transfer through Peptide Groups in the H-Pathway of the Bovine Cytochrome c Oxidase J. Am. Chem. Soc. 2007, 129, 9663-9673 (Pubitemid 47237480)
    • (2007) Journal of the American Chemical Society , vol.129 , Issue.31 , pp. 9663-9673
    • Kamiya, K.1    Boero, M.2    Tateno, M.3    Shiraishi, K.4    Oshiyama, A.5
  • 19
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 (Pubitemid 126631804)
    • (1996) Physical Review Letters , vol.77 , Issue.18 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 20
    • 10644250257 scopus 로고
    • Inhomogeneous Electron Gas
    • Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864-B871
    • (1964) Phys. Rev. , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 21
    • 0042113153 scopus 로고
    • Self-Consistent Equations Including Exchange and Correlation Effects
    • Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138
    • (1965) Phys. Rev. , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 22
    • 4043164887 scopus 로고    scopus 로고
    • Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections
    • Grimme, S. Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections J. Comput. Chem. 2004, 25, 1463-1473
    • (2004) J. Comput. Chem. , vol.25 , pp. 1463-1473
    • Grimme, S.1
  • 23
    • 33645426115 scopus 로고
    • Efficient Pseudopotentials for Plane-Wave Calculations
    • Troullier, N.; Martins, J. L. Efficient Pseudopotentials for Plane-Wave Calculations Phys. Rev. B 1991, 43, 1993-2006
    • (1991) Phys. Rev. B , vol.43 , pp. 1993-2006
    • Troullier, N.1    Martins, J.L.2
  • 25
    • 84943502952 scopus 로고
    • Molecular Dynamics Method for Simulations in the Canonical Ensemble
    • Nosé, S. A Molecular Dynamics Method for Simulations in the Canonical Ensemble Mol. Phys. 1984, 52, 255-268
    • (1984) Mol. Phys. , vol.52 , pp. 255-268
    • Nosé, S.A.1
  • 26
    • 34547809547 scopus 로고
    • Unified Formulation of the Constant Temperature Molecular Dynamics Methods
    • Nosé, S. A Unified Formulation of the Constant Temperature Molecular Dynamics Methods J. Chem. Phys. 1984, 81, 511-519
    • (1984) J. Chem. Phys. , vol.81 , pp. 511-519
    • Nosé, S.A.1
  • 27
    • 0001538909 scopus 로고
    • Canonical Dynamics: Equilibrium Phase-Space Distributions
    • Hoover, W. G. Canonical Dynamics: Equilibrium Phase-Space Distributions Phys. Rev. A 1985, 31, 1695-1697
    • (1985) Phys. Rev. A , vol.31 , pp. 1695-1697
    • Hoover, W.G.1
  • 28
    • 21844496512 scopus 로고
    • Optical Emission Spectra from Microwave Oxygen Plasma Produced by Surfatron Discharge
    • Musil, J.; Matouš, J.; Rajský, A. Optical Emission Spectra from Microwave Oxygen Plasma Produced by Surfatron Discharge Czech. J. Phys. 1993, 43, 533-540
    • (1993) Czech. J. Phys. , vol.43 , pp. 533-540
    • Musil, J.1    Matouš, J.2    Rajský, A.3
  • 30
    • 79952842951 scopus 로고    scopus 로고
    • Surface Precursors and Reaction Mechanisms for the Thermal Reduction of Graphene Basal Surfaces Oxidized by Atomic Oxygen
    • Sun, T.; Fabris, S.; Baroni, S. Surface Precursors and Reaction Mechanisms for the Thermal Reduction of Graphene Basal Surfaces Oxidized by Atomic Oxygen J. Phys. Chem. C 2011, 115, 4730-4737
    • (2011) J. Phys. Chem. C , vol.115 , pp. 4730-4737
    • Sun, T.1    Fabris, S.2    Baroni, S.3
  • 31
    • 84861066707 scopus 로고    scopus 로고
    • Atomic Oxygen on Graphite: Chemical Characterization and Thermal Reduction
    • Larciprete, R.; Lacovig, P.; Gardonio, S.; Baraldi, A.; Lizzit, S. Atomic Oxygen on Graphite: Chemical Characterization and Thermal Reduction J. Phys. Chem. C 2012, 116, 9900-9908
    • (2012) J. Phys. Chem. C , vol.116 , pp. 9900-9908
    • Larciprete, R.1    Lacovig, P.2    Gardonio, S.3    Baraldi, A.4    Lizzit, S.5
  • 32
    • 77955729382 scopus 로고    scopus 로고
    • Morphology of Vacancy Aggregates in Carbon Nanotubes: Thinning Control Due to Interwall Interaction
    • Nishikawa, M.; Iwata, J.-I.; Oshiyama, A. Morphology of Vacancy Aggregates in Carbon Nanotubes: Thinning Control Due to Interwall Interaction Phys. Rev. B 2010, 81, 205442
    • (2010) Phys. Rev. B , vol.81 , pp. 205442
    • Nishikawa, M.1    Iwata, J.-I.2    Oshiyama, A.3
  • 33
    • 0001135662 scopus 로고    scopus 로고
    • Coordination numbers as reaction coordinates in constrained molecular dynamics
    • Sprik, M. Coordination Numbers as Reaction Coordinates in Constrained Molecular Dynamics Faraday Discuss. 1998, 110, 437-445 (Pubitemid 128532336)
    • (1998) Faraday Discussions , vol.110 , pp. 437-445
    • Sprik, M.1
  • 34
    • 41749089788 scopus 로고    scopus 로고
    • Atomic and Electronic Structure of Divacancies in Carbon Nanotubes
    • Berber, S.; Oshiyama, A. Atomic and Electronic Structure of Divacancies in Carbon Nanotubes Phys. Rev. B 2008, 77, 165405
    • (2008) Phys. Rev. B , vol.77 , pp. 165405
    • Berber, S.1    Oshiyama, A.2
  • 35
    • 65549166008 scopus 로고    scopus 로고
    • Two-Step Mechanism for Low-Temperature Oxidation of Vacancies in Graphene
    • Carlsson, J. M.; Hanke, F.; Linic, S.; Scheffler, M. Two-Step Mechanism for Low-Temperature Oxidation of Vacancies in Graphene Phys. Rev. Lett. 2009, 102, 166104
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 166104
    • Carlsson, J.M.1    Hanke, F.2    Linic, S.3    Scheffler, M.4
  • 37
    • 0001683588 scopus 로고
    • The Chemical Sputtering of Graphite in an Oxygen Plasma
    • Holland, L.; Ojha, S. M. The Chemical Sputtering of Graphite in an Oxygen Plasma Vacuum 1976, 26, 53-60
    • (1976) Vacuum , vol.26 , pp. 53-60
    • Holland, L.1    Ojha, S.M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.