메뉴 건너뛰기




Volumn 4, Issue 2, 2013, Pages 269-275

XH/π (X = C, Si) interactions in graphene and silicene: Weak in strength, strong in tuning band structures

Author keywords

General Theory; Molecular Structure; Quantum Chemistry

Indexed keywords

BI-LAYER; DENSITY FUNCTIONALS; ELECTRONIC DEVICE; GAP OPENING; GENERAL THEORY; HIGH CARRIER MOBILITY; NANO-DEVICES; PRACTICAL SOLUTIONS; SUB-LATTICES; THEORETICAL RESULT;

EID: 84872697144     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz301821n     Document Type: Article
Times cited : (83)

References (75)
  • 1
    • 0038078830 scopus 로고    scopus 로고
    • State of the Art and Challenges of the Ab Initio Theory of Intermolecular Interactions
    • Chalasinski, G.; Szczesniak, M. M. State of the Art and Challenges of the Ab Initio Theory of Intermolecular Interactions Chem. Rev. 2000, 100, 4227-4252
    • (2000) Chem. Rev. , vol.100 , pp. 4227-4252
    • Chalasinski, G.1    Szczesniak, M.M.2
  • 2
    • 0242417008 scopus 로고    scopus 로고
    • Interactions with Aromatic Rings in Chemical and Biological Recognition
    • Meyer, E. A.; Castellano, R. K.; Diederich, F. Interactions with Aromatic Rings in Chemical and Biological Recognition Angew. Chem., Int. Ed. 2003, 42, 1210-1250
    • (2003) Angew. Chem., Int. Ed. , vol.42 , pp. 1210-1250
    • Meyer, E.A.1    Castellano, R.K.2    Diederich, F.3
  • 3
    • 77955003137 scopus 로고    scopus 로고
    • Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
    • Riley, K.; Pitoňák, M.; Juerčka, P.; Hobza, P. Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories Chem. Rev. 2010, 110, 5023-5063
    • (2010) Chem. Rev. , vol.110 , pp. 5023-5063
    • Riley, K.1    Pitoňák, M.2    Juerčka, P.3    Hobza, P.4
  • 4
    • 84859917592 scopus 로고    scopus 로고
    • Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies
    • Hobza, P. Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies Acc. Chem. Res. 2012, 45, 663-672
    • (2012) Acc. Chem. Res. , vol.45 , pp. 663-672
    • Hobza, P.1
  • 5
    • 84876268668 scopus 로고    scopus 로고
    • Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems
    • 10.1021/ar3000844
    • Ehrlich, S.; Moellmann, J.; Grimme, S. Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems Acc. Chem. Res. 2012, 10.1021/ar3000844
    • (2012) Acc. Chem. Res.
    • Ehrlich, S.1    Moellmann, J.2    Grimme, S.3
  • 7
    • 0037205902 scopus 로고    scopus 로고
    • Crystal Engineering for Topochemical Polymerization of Muconic Esters Using Halogen-Halogen and CH/π Interactions as Weak Intermolecular Interactions
    • Matsumoto, A.; Tanaka, A.; Tsubouchi, T.; Tashiro, K.; Saragai, S.; Nakamoto, S. Crystal Engineering for Topochemical Polymerization of Muconic Esters Using Halogen-Halogen and CH/π Interactions as Weak Intermolecular Interactions J. Am. Chem. Soc. 2002, 124, 8891-8902
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 8891-8902
    • Matsumoto, A.1    Tanaka, A.2    Tsubouchi, T.3    Tashiro, K.4    Saragai, S.5    Nakamoto, S.6
  • 8
    • 0042856768 scopus 로고    scopus 로고
    • Guest-Induced Assembly of Tetracarboxyl-Cavitand and Tetra(3-pyridyl)- Cavitand into a Heterodimeric Capsule via Hydrogen Bonds and CH-Halogen and/or CH-π Interaction: Control of the Orientation of the Encapsulated Guest
    • Kobayashi, K.; Ishii, K.; Sakamoto, S.; Shirasaka, T.; Yamaguchi, K. Guest-Induced Assembly of Tetracarboxyl-Cavitand and Tetra(3-pyridyl)-Cavitand into a Heterodimeric Capsule via Hydrogen Bonds and CH-Halogen and/or CH-π Interaction: Control of the Orientation of the Encapsulated Guest J. Am. Chem. Soc. 2003, 125, 10615-10624
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 10615-10624
    • Kobayashi, K.1    Ishii, K.2    Sakamoto, S.3    Shirasaka, T.4    Yamaguchi, K.5
  • 10
    • 33746606895 scopus 로고    scopus 로고
    • Solid State Structural Evidence of Chloroform-Benzene-Chloroform Adduct Trapped in Hexaanthryl Octaaminocryptand Channels
    • Lakshminarayanan, P. S.; Kumar, D. K.; Ghosh, P. Solid State Structural Evidence of Chloroform-Benzene-Chloroform Adduct Trapped in Hexaanthryl Octaaminocryptand Channels J. Am. Chem. Soc. 2006, 128, 9600-9601
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 9600-9601
    • Lakshminarayanan, P.S.1    Kumar, D.K.2    Ghosh, P.3
  • 11
    • 19744362270 scopus 로고    scopus 로고
    • Role for Bound Water and CH-π Aromatic Interactions in Photosynthetic Electron Transfer
    • Scjsteder, C. A.; Bender, S. L.; Barry, B. A. Role for Bound Water and CH-π Aromatic Interactions in Photosynthetic Electron Transfer J. Am. Chem. Soc. 2005, 127, 7879-7890
    • (2005) J. Am. Chem. Soc. , vol.127 , pp. 7879-7890
    • Scjsteder, C.A.1    Bender, S.L.2    Barry, B.A.3
  • 12
    • 84864248195 scopus 로고    scopus 로고
    • Oxyanion Steering and CH-π Interactions as Key Elements in an N-Heterocyclic Carbene-Catalyzed [4 + 2] Cycloaddition
    • Allen, S. E.; Mahatthananchai, J.; Bode, J. W.; Kozlowski, M. C. Oxyanion Steering and CH-π Interactions as Key Elements in an N-Heterocyclic Carbene-Catalyzed [4 + 2] Cycloaddition J. Am. Chem. Soc. 2012, 134, 12098-12103
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 12098-12103
    • Allen, S.E.1    Mahatthananchai, J.2    Bode, J.W.3    Kozlowski, M.C.4
  • 13
    • 33747767210 scopus 로고    scopus 로고
    • A Single CH/π Weak Hydrogen Bond Governs Stability and the Photocycle of the Photoactive Yellow Protein
    • Harigai, M.; Kataoka, M.; Imamoto, Y. A Single CH/π Weak Hydrogen Bond Governs Stability and the Photocycle of the Photoactive Yellow Protein J. Am. Chem. Soc. 2006, 128, 10646-10647
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 10646-10647
    • Harigai, M.1    Kataoka, M.2    Imamoto, Y.3
  • 15
    • 84858233524 scopus 로고    scopus 로고
    • Direct Evidence for CH···π Interaction Mediated Stabilization of Pro- cis Pro Bond in Peptides with Pro-Pro-Aromatic Motifs
    • Ganguly, H. K.; Majumder, B.; Chattopadhyay, S.; Chakrabarti, P.; Basu, G. Direct Evidence for CH···π Interaction Mediated Stabilization of Pro- cis Pro Bond in Peptides with Pro-Pro-Aromatic Motifs J. Am. Chem. Soc. 2012, 134, 4661-4669
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 4661-4669
    • Ganguly, H.K.1    Majumder, B.2    Chattopadhyay, S.3    Chakrabarti, P.4    Basu, G.5
  • 16
    • 20444468574 scopus 로고    scopus 로고
    • CH/π Hydrogen Bonds in Organic Reactions
    • Nishio, M. CH/π Hydrogen Bonds in Organic Reactions Tetrahedron 2005, 61, 6923-6950
    • (2005) Tetrahedron , vol.61 , pp. 6923-6950
    • Nishio, M.1
  • 17
    • 0034685467 scopus 로고    scopus 로고
    • The Magnitude of the CH/π Interaction between Benzene and Some Model Hydrocarbons
    • Tsuzuki, S.; Honda, K.; Uchimaru, T.; Mikami, M.; Tanabe, K. The Magnitude of the CH/π Interaction between Benzene and Some Model Hydrocarbons J. Am. Chem. Soc. 2000, 122, 3746-3753
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 3746-3753
    • Tsuzuki, S.1    Honda, K.2    Uchimaru, T.3    Mikami, M.4    Tanabe, K.5
  • 18
    • 0034703739 scopus 로고    scopus 로고
    • Origin of the Attraction and Directionality of the NH/π Interaction: Comparison with OH/π and CH/π Interactions
    • Tsuzuki, S.; Honda, K.; Uchimaru, T.; Mikami, M.; Tanabe, K. Origin of the Attraction and Directionality of the NH/π Interaction: Comparison with OH/π and CH/π Interactions J. Am. Chem. Soc. 2000, 122, 11450-11458
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 11450-11458
    • Tsuzuki, S.1    Honda, K.2    Uchimaru, T.3    Mikami, M.4    Tanabe, K.5
  • 21
    • 84866157914 scopus 로고    scopus 로고
    • Physical Nature of Substituent Effects in XH/π Interactions
    • Bloom, J. W. G.; Raju, R. K.; Wheeler, S. E. Physical Nature of Substituent Effects in XH/π Interactions J. Chem. Theory Comput. 2012, 8, 3167-3174
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 3167-3174
    • Bloom, J.W.G.1    Raju, R.K.2    Wheeler, S.E.3
  • 22
    • 0001679930 scopus 로고    scopus 로고
    • CH/π Interactions in the Crystal Structure of Organic Compounds. A Database Study
    • Umezawa, Y.; Tsuboyama, S.; Honda, K.; Uzawa, J.; Nishio, M. CH/π Interactions in the Crystal Structure of Organic Compounds. A Database Study Bull. Chem. Soc. Jpn. 1998, 71, 1207-1213
    • (1998) Bull. Chem. Soc. Jpn. , vol.71 , pp. 1207-1213
    • Umezawa, Y.1    Tsuboyama, S.2    Honda, K.3    Uzawa, J.4    Nishio, M.5
  • 28
    • 47749150628 scopus 로고    scopus 로고
    • Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
    • Lee, C. G.; Wei, X. D.; Kysar, J. W.; Hone, J. Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene Science 2008, 321, 385-388
    • (2008) Science , vol.321 , pp. 385-388
    • Lee, C.G.1    Wei, X.D.2    Kysar, J.W.3    Hone, J.4
  • 30
    • 81555207231 scopus 로고    scopus 로고
    • A Role for Graphene in Silicon-Based Semiconductor Devices
    • Kim, K.; Choi, J. Y.; Kim, T.; Cho, S. H.; Chung, H. J. A Role for Graphene in Silicon-Based Semiconductor Devices Nature 2011, 479, 338-344
    • (2011) Nature , vol.479 , pp. 338-344
    • Kim, K.1    Choi, J.Y.2    Kim, T.3    Cho, S.H.4    Chung, H.J.5
  • 31
    • 73549103610 scopus 로고    scopus 로고
    • Energy Gaps and a Zero-Field Quantum Hall Effect in Graphene by Strain Engineering
    • Gyunea, F.; Katsnelson, M. I.; Geim, A. K. Energy Gaps and a Zero-Field Quantum Hall Effect in Graphene by Strain Engineering Nat. Phys. 2010, 6, 30-33
    • (2010) Nat. Phys. , vol.6 , pp. 30-33
    • Gyunea, F.1    Katsnelson, M.I.2    Geim, A.K.3
  • 35
    • 0141788281 scopus 로고    scopus 로고
    • Cluster Expansion Method for Adsorption: Application to Hydrogen Chemisorption on Graphene
    • Sluiter, M. H.; Kawazoe, Y. Cluster Expansion Method for Adsorption: Application to Hydrogen Chemisorption on Graphene Phys. Rev. B 2003, 68, 085410
    • (2003) Phys. Rev. B , vol.68 , pp. 085410
    • Sluiter, M.H.1    Kawazoe, Y.2
  • 36
  • 37
    • 47749101752 scopus 로고    scopus 로고
    • Hydrogen Storage by Spillover on Graphene as a Phase Nucleation Process
    • Lin, Y.; Ding, F.; Yakobson, B. I. Hydrogen Storage by Spillover on Graphene as a Phase Nucleation Process Phys. Rev. B 2008, 78, 041402(R)
    • (2008) Phys. Rev. B , vol.78
    • Lin, Y.1    Ding, F.2    Yakobson, B.I.3
  • 38
    • 65249110000 scopus 로고    scopus 로고
    • Electronics and Magnetism of Patterned Graphene Nanoroads
    • Singh, A. K.; Yakobson, B. I. Electronics and Magnetism of Patterned Graphene Nanoroads Nano Lett. 2009, 9, 1540-1543
    • (2009) Nano Lett. , vol.9 , pp. 1540-1543
    • Singh, A.K.1    Yakobson, B.I.2
  • 39
    • 84863166674 scopus 로고    scopus 로고
    • 4H) and Its One-Dimensional Analogues: A Computational Study
    • 4H) and Its One-Dimensional Analogues: A Computational Study J. Phys. Chem. C 2012, 116, 4526-4534
    • (2012) J. Phys. Chem. C , vol.116 , pp. 4526-4534
    • Li, Y.1    Chen, Z.2
  • 40
    • 83755168980 scopus 로고    scopus 로고
    • σ/σ- and π/π-Interactions Are Equally Important: Multilayered Graphanes
    • Fokin, A. A.; Gerbig, D.; Schriner, P. R. σ/σ- and π/π-Interactions Are Equally Important: Multilayered Graphanes J. Am. Chem. Soc. 2011, 133, 20036-20039
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 20036-20039
    • Fokin, A.A.1    Gerbig, D.2    Schriner, P.R.3
  • 41
    • 84867795150 scopus 로고    scopus 로고
    • A Benchmark Comparison of σ/σ and π/π Dispersion: The Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene
    • Janowski, T.; Pulay, P. A Benchmark Comparison of σ/σ and π/π Dispersion: The Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene J. Am. Chem. Soc. 2012, 134, 17520-17525
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 17520-17525
    • Janowski, T.1    Pulay, P.2
  • 42
    • 84863852557 scopus 로고    scopus 로고
    • Graphane/Fluorographene Bilayer: Considerable C- H···F-C Hydrogen Bonding and Effective Band Structure Engineering
    • Li, Y.; Li, F.; Chen, Z. Graphane/Fluorographene Bilayer: Considerable C-H···F-C Hydrogen Bonding and Effective Band Structure Engineering J. Am. Chem. Soc. 2012, 134, 11269-11275
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 11269-11275
    • Li, Y.1    Li, F.2    Chen, Z.3
  • 43
    • 79952599595 scopus 로고    scopus 로고
    • Tunable Band Gaps in Bilayer Graphene-BN Heterostructures
    • Ramasubramaniam, A.; Naveh, D.; Towe, E. Tunable Band Gaps in Bilayer Graphene-BN Heterostructures Nano Lett. 2011, 11, 1070-1075
    • (2011) Nano Lett. , vol.11 , pp. 1070-1075
    • Ramasubramaniam, A.1    Naveh, D.2    Towe, E.3
  • 44
    • 84863246895 scopus 로고    scopus 로고
    • Hybrid Graphene and Graphitic Carbon Nitride Nanocomposite: Gap Opening, Electron-Hole Puddle, Interfacial Charge Transfer, and Enhanced Visible Light Response
    • Du, A.; Sanvito, S.; Li, Z.; Wang, D.; Jiao, Y.; Liao, T.; Sun, Q.; Ng, Y. H.; Zhu, Z.; Amal, R.; Smith, S. C. Hybrid Graphene and Graphitic Carbon Nitride Nanocomposite: Gap Opening, Electron-Hole Puddle, Interfacial Charge Transfer, and Enhanced Visible Light Response J. Am. Chem. Soc. 2012, 134, 4393-4397
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 4393-4397
    • Du, A.1    Sanvito, S.2    Li, Z.3    Wang, D.4    Jiao, Y.5    Liao, T.6    Sun, Q.7    Ng, Y.H.8    Zhu, Z.9    Amal, R.10    Smith, S.C.11
  • 47
    • 84859738274 scopus 로고    scopus 로고
    • Robust Electronic Properties of Sealed Graphene for Electronic Applications
    • Zhu, L.; Wang, J.; Ding, F. Robust Electronic Properties of Sealed Graphene for Electronic Applications J. Phys. Chem. C 2012, 116, 8027-8033
    • (2012) J. Phys. Chem. C , vol.116 , pp. 8027-8033
    • Zhu, L.1    Wang, J.2    Ding, F.3
  • 48
    • 14344270153 scopus 로고
    • Theoretical Possibility of Stage Corrugation in Si and Ge Analogs of Graphite
    • Takeda, K.; Shiraishi, K. Theoretical Possibility of Stage Corrugation in Si and Ge Analogs of Graphite Phys. Rev. B 1994, 50, 14916-14922
    • (1994) Phys. Rev. B , vol.50 , pp. 14916-14922
    • Takeda, K.1    Shiraishi, K.2
  • 51
    • 84863821551 scopus 로고    scopus 로고
    • Evidence of Silicene in Honeycomb Structures of Silicon on Ag(111)
    • Feng, B. J.; Ding, Z.; Meng, S.; Yao, Y.; He, X.; Cheng, P.; Chen, L.; Wu, K. Evidence of Silicene in Honeycomb Structures of Silicon on Ag(111) Nano Lett. 2012, 12, 3507-3511
    • (2012) Nano Lett. , vol.12 , pp. 3507-3511
    • Feng, B.J.1    Ding, Z.2    Meng, S.3    Yao, Y.4    He, X.5    Cheng, P.6    Chen, L.7    Wu, K.8
  • 53
    • 0030109913 scopus 로고    scopus 로고
    • New Deintercalation Reaction of Calcium from Calcium Disilicide. Synthesis of Layered Polysilane
    • Yamanaka, S.; Matsu-ura, H.; Ishikawa, M. New Deintercalation Reaction of Calcium from Calcium Disilicide. Synthesis of Layered Polysilane Mater. Res. Bull. 1996, 31, 307-316
    • (1996) Mater. Res. Bull. , vol.31 , pp. 307-316
    • Yamanaka, S.1    Matsu-Ura, H.2    Ishikawa, M.3
  • 55
  • 56
    • 67249122406 scopus 로고    scopus 로고
    • Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium
    • Cahangirov, S.; Topsakal, M.; Akturk, E.; Sahin, H.; Ciraci, S. Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium Phys. Rev. Lett. 2009, 102, 236804
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 236804
    • Cahangirov, S.1    Topsakal, M.2    Akturk, E.3    Sahin, H.4    Ciraci, S.5
  • 57
    • 84856954680 scopus 로고    scopus 로고
    • A Stable "flat" Form of Two-Dimensional Crystals: Could Graphene, Silicene, Germanene Be Minigap Semiconductors?
    • O'Hare, A.; Kusmartsev, F. V.; Kugel, K. I. A Stable "Flat" Form of Two-Dimensional Crystals: Could Graphene, Silicene, Germanene Be Minigap Semiconductors? Nano Lett. 2012, 12, 1045-1052
    • (2012) Nano Lett. , vol.12 , pp. 1045-1052
    • O'Hare, A.1    Kusmartsev, F.V.2    Kugel, K.I.3
  • 62
    • 34447260582 scopus 로고
    • An All-electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules
    • Delley, B. An All-electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules J. Chem. Phys. 1990, 92, 508-517
    • (1990) J. Chem. Phys. , vol.92 , pp. 508-517
    • Delley, B.1
  • 63
    • 0034319689 scopus 로고    scopus 로고
    • From Molecules to Solids with the DMol3 Approach
    • Delley, B. From Molecules to Solids with the DMol3 Approach J. Chem. Phys. 2000, 113, 7756-7764
    • (2000) J. Chem. Phys. , vol.113 , pp. 7756-7764
    • Delley, B.1
  • 64
    • 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
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 65
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-Type Density Functional Constructed with a Long-Rang Dispersion Correction
    • Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Rang Dispersion Correction J. Comput. Chem. 2007, 27, 1787-1799
    • (2007) J. Comput. Chem. , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 66
    • 42749102313 scopus 로고    scopus 로고
    • Interlayer Cohensive Energy of Graphite from Thermal Desorption of Polyaromatic Hydrocarbons
    • Zacharia, R.; Ulbricht, H.; Hertel, T. Interlayer Cohensive Energy of Graphite from Thermal Desorption of Polyaromatic Hydrocarbons Phys. Rev. B 2004, 69, 155406
    • (2004) Phys. Rev. B , vol.69 , pp. 155406
    • Zacharia, R.1    Ulbricht, H.2    Hertel, T.3
  • 67
    • 77951680464 scopus 로고    scopus 로고
    • A Consistent and Accurate ab initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
    • Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate ab initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104
    • (2010) J. Chem. Phys. , vol.132 , pp. 154104
    • Grimme, S.1    Antony, J.2    Ehrlich, S.3    Krieg, H.4
  • 69
    • 77954989072 scopus 로고    scopus 로고
    • Importance of London Dispersion Effects for the Packing of Molecular Crystals: A Case Study for Intramolecular Stacking in a Bis-thiophene Derivative
    • Moellmann, J.; Grimme, S. Importance of London Dispersion Effects for the Packing of Molecular Crystals: A Case Study for Intramolecular Stacking in a Bis-thiophene Derivative Phys. Chem. Chem. Phys. 2010, 12, 8500-8504
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 8500-8504
    • Moellmann, J.1    Grimme, S.2
  • 70
    • 82955173082 scopus 로고    scopus 로고
    • System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces
    • Ehrlich, S.; Moellmann, J.; Reckien, W.; Bredow, T.; Grimme, S. System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces ChemPhysChem 2011, 12, 3414-3420
    • (2011) ChemPhysChem , vol.12 , pp. 3414-3420
    • Ehrlich, S.1    Moellmann, J.2    Reckien, W.3    Bredow, T.4    Grimme, S.5
  • 71
    • 84865413896 scopus 로고    scopus 로고
    • Implementation of Empirical Dispersion Corrections to Density Functional Theory for Periodic Systems
    • Reckien, W.; Jantzko, F.; Peintinger, M.; Bredow, T. Implementation of Empirical Dispersion Corrections to Density Functional Theory for Periodic Systems J. Comput. Chem. 2012, 33, 2023-2031
    • (2012) J. Comput. Chem. , vol.33 , pp. 2023-2031
    • Reckien, W.1    Jantzko, F.2    Peintinger, M.3    Bredow, T.4
  • 73
    • 12844286241 scopus 로고
    • Ab Initio Molecular Dynamics for Liquid Metals
    • Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558-561
    • (1993) Phys. Rev. B , vol.47 , pp. 558-561
    • Kresse, G.1    Hafner, J.2
  • 74
    • 79955058661 scopus 로고    scopus 로고
    • Accurate Prediction of the Electronic Properties of Low-Dimensional Graphene Derivatives Using a Screened Hybrid Density Functional
    • Barone, V.; Hod, O.; Peralta, J. E.; Scuseria, G. E. Accurate Prediction of the Electronic Properties of Low-Dimensional Graphene Derivatives Using a Screened Hybrid Density Functional Acc. Chem. Res. 2011, 44, 269-279
    • (2011) Acc. Chem. Res. , vol.44 , pp. 269-279
    • Barone, V.1    Hod, O.2    Peralta, J.E.3    Scuseria, G.E.4
  • 75
    • 81555214670 scopus 로고    scopus 로고
    • Reliability of Hybrid Functionals in Predicting Band Gaps
    • Jain, M.; Chelikowsky, J. R.; Louie, S. G. Reliability of Hybrid Functionals in Predicting Band Gaps Phys. Rev. Lett. 2011, 107, 216806
    • (2011) Phys. Rev. Lett. , vol.107 , pp. 216806
    • Jain, M.1    Chelikowsky, J.R.2    Louie, S.G.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.