Density functional theoretical study of graphene on transition-metal surfaces: The role of metal d-band in the potential-energy surface

Journal of Physical Chemistry C

Volumn 117, Issue 16, 2013, Pages 8156-8160

  Toyoda, Kenji ^a   Nozawa, Katsuya ^a   Matsukawa, Nozomu ^a   Yoshii, Shigeo ^a  

^a PANASONIC CORPORATION   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL VAPOR DEPOSITIONS (CVD); CRYSTALLINE QUALITY; CVD GROWTHS; DENSITY FUNCTIONALS; DIRAC POINT; GRAPHENE FILMS; THEORETICAL STUDY;

CATALYSTS; CHEMICAL VAPOR DEPOSITION; GRAPHENE; INTERFACES (MATERIALS); TRANSITION METALS;

RUTHENIUM;

EID: 84876881637     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp311741h     Document Type: Article

References (54)

1. Geim, A. K.; Novoselov, K. S. The Rise of Graphene Nat. Mater. 2007, 6, 183-191
2. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric Field Effect in Atomically Thin Carbon Films Science 2004, 306, 666-669
3. Wintterlin, J.; Bocquet, M.-L. Graphene on Metal Surfaces Surf. Sci. 2009, 603, 1841-1852
4. Batzill, M. The Surface Science of Graphene: Metal Interfaces, CVD Synthesis, Nanoribbons, Chemical Modifications, and Defects Surf. Sci. Rep. 2012, 67, 83-115
5. Eom, D.; Prezzi, D.; Rim, K. T.; Zhou, H.; Lefenfeld, M.; Xiao, S.; Nuckolls, C.; Hybertsen, M. S.; Heinz, T. F.; Flynn, G. W. Structure and Electronic Properties of Graphene Nanoislands on Co(0001) Nano Lett. 2009, 9, 2844-2848
6. Jacobson, P.; Stöger, B.; Garhofer, A.; Parkinson, G. S.; Schmid, M.; Caudillo, R.; Mittendorfer, F.; Redinger, J.; Diebold, U. Disorder and Defect Healing in Graphene on Ni(111) J. Phys. Chem. Lett. 2012, 3, 136-139
7. Iwasaki, T.; Park, H. J.; Konuma, M.; Lee, D. S.; Smet, J. H.; Starke, U. Long-range Ordered Single-Crystal Graphene on High-Quality Heteroepitaxial Ni Thin Flims Grown on MgO(111) Nano Lett. 2011, 11, 79-84
8. Somani, P. R.; Somani, S. P.; Umeno, M. Planer Nano-Graphenes from Camphor by CVD Chem. Phys. Lett. 2006, 430, 56-59
9. Reina, A.; Jia, X.; Ho, J.; Nezich, D.; Son, H.; Bulovic, V.; Dresselhaus, M. S.; Kong, J. Large Area, Few-Layer Graphene Films on Arbitrary Substrates by Chemical Vapor Deposition Nano Lett. 2009, 9, 30-35
10. Lahiri, J.; Lin, Y.; Bozkurt, P.; Oleynik, I. I.; Batzill, M. An Extented Defect in Graphene as a Metallic Wire Nat. Nanotechnol. 2010, 5, 326-329
11. Gao, L.; Guest, J. R.; Guisinger, N. P. Epitaxial Graphene on Cu(111) Nano Lett. 2010, 10, 3512-3516
12. Nie, S.; Wofford, J. M.; Bartelt, N. C.; Dubon, O. D.; McCarty, K. F. Origin of the Mosaicity in Graphene Grown on Cu(111) Phys. Rev. B 2011, 84, 155425
13. Ogawa, Y.; Hu, B.; Orofeo, C. M.; Tsuji, M.; Seigi, K. I.; Mizuno; Hibino, H.; Ago, H. Domain Structure and Boundary in Single-Layer Graphene Grown on Cu(111) and Cu(100) Films J. Phys. Chem. Lett. 2012, 3, 219-226
14. Marchini, S.; Günther, S.; Wintterlin, J. Scanning Tunneling Microscopy of Graphene on Ru(0001) Phys. Rev. B 2007, 76, 075429
15. Loginova, E.; Bartelt, N. C.; Feibelman, P. J.; McCarty, K. F. Evidence for Graphene Growth by C Cluster Attachment New J. Phys. 2008, 10, 093026
16. Yoshii, S.; Nozawa, K.; Toyoda, K.; Matsukawa, N.; Odagawa, A.; Tsujimura, A. Suppresion of Inhomogeneous Segregation in Graphene Growth on Epitaxial Metal Films Nano Lett. 2011, 11, 2628-2633
17. Wang, B.; Caffio, M.; Bromley, C.; Früchtl, H.; Schaub, R. Coupling Epitaxy, Chemical Bonding, and Work Function at the Local Scale in Transision Metal-Supported Graphene ACS Nano 2010, 4, 5773-5782
18. Kwon, S.-Y.; Ciobanu, C. V.; Petrova, V.; Shenoy, V. B.; Bareño, J.; Gambin, V.; Petrov, I.; Kodambaka, S. Growth of Semiconducting Graphene on Palladium Nano Lett. 2009, 9, 3985-3990
19. Coraux, J.; N'Diaye, A. T.; Engler, M.; Busse, C.; Wall, D.; Buckanie, N.; zu Heringdorf, F.-J. M.; van Gastel, R.; Poelsema, B.; Michely, T. Growth of Graphene on Ir(111) New J. Phys. 2009, 11, 023006
20. Loginova, E.; Bartelt, N. C.; Feibelman, P. J.; McCarty, K. F. Factors Influencing Graphene Growth on Metal Surfaces New J. Phys. 2009, 11, 063046
21. Sutter, P.; Sadowski, J. T.; Sutter, E. Graphene on Pt(111): Growth and Substrate Interaction Phys. Rev. B 2009, 80, 245411
22. Hwang, J.-Y.; Kuo, C.-C.; Chen, L.-C.; Chen, K.-H. Correlating Defect Density with Carrier Mobility in Large-Scaled Graphene Films: Raman Spectral Signatures for the Estimation of Defect Density Nanotechnology 2010, 21, 465705
23. Yu, Q. Control and Characterization of Individual Grains and Grain Boundaries in Graphene Grown by Chemical Vapour Deposition Nat. Mater. 2011, 10, 443-449
24. Shibuta, Y.; Elliott, J. A. Interaction between Graphene and Nickel(111) Surfaces with Commensurate and Incommensurate Orientational Relationships Chem. Phys. Lett. 2012, 538, 112-117
25. Zhao, W.; Kozlov, S. M.; Höfert, O.; Gotterbarm, K.; Lorenz, M. P. A.; Viñes, F.; Papp, C.; Görling, A.; Steinrück, H.-P. Graphene on Ni(111): Coexistence of Difference Surface Structures J. Phys. Chem. Lett. 2011, 2, 759-764
26. Fuentes-Cabrera, M.; Baskes, M. I.; Melechko, A. V.; Simpson, M. L. Bridge Structure for the Graphene/Ni(111) System: A First Principles Study Phys. Rev. B 2008, 77, 035405
27. Jiang, D.-e.; Du, M.-H.; Dai, S. First Principles Study of the Graphene/Ru(0001) Interface J. Chem. Phys. 2009, 130, 074705
28. Giovannetti, G.; Khomyakov, P. A.; Brocks, G.; Karpan, V. M.; van den Brink, J.; Kelly, P. J. Doping Graphene with Metal Contacts Phys. Rev. Lett. 2008, 101, 026803
29. Khomyakov, P. A.; Giovannetti, G.; Rusu, P. C.; Brocks, G.; van den Brink, J.; Kelly, P. J. First-Principles Study of the Interaction and Charge Transfer between Graphene and Metals Phys. Rev. B 2009, 79, 195425
30. Vanin, M.; Mortensen, J. J.; Kelkkanen, A. K.; Gracia-Lastra, J. M.; Thygesen, K. S.; Jacobsen, K. W. Graphene on Metals: A van der Waals Density Functional Study Phys. Rev. B 2010, 81, 081408(R)
31. Hamada, I.; Otani, M. Comparative van der Waals Density-Functional Study of Graphene on Metal Surfaces Phys. Rev. B 2010, 82, 153412
32. Gong, C.; Lee, G.; Shan, B.; Vogel, E. M.; Wallace, R. M.; Cho, K. First-Principle Study of Metal-Graphene Interfaces J. App. Phys. 2010, 108, 123711
33. Sławińska, J.; Dabrowski, P.; Zasada, I. Doping of Graphene by a Au(111) Substrate: Calculation Strategy within the Local Density Approximation and a Semiemprical van der Waals Approach Phys. Rev. B 2011, 83, 245429
34. Brako, R.; Šokčević, D.; Lazić, P.; Atodiresei, N. Graphene on the Ir(111) Surface: from van der Waals to Strong Bonding New J. Phys. 2010, 12, 113016
35. Busse, C.; Lazić, P.; Djemour, R.; Coraux, J.; Gerber, T.; Atodiresei, N.; Caciuc, V.; Brako, R.; N'Diaye, A. T.; Blügel, S.; Zegenhagen, J.; Michely, T. Graphene on Ir(111): Physisorption with Chemical Modulation Phys. Rev. Lett. 2011, 107, 036101
36. Morikawa, Y.; Ishii, H.; Seki, K. Theoretical Study of n -Alkane Adsorption on Metal Surfaces Phys. Rev. B 2004, 69, 041403(R)
37. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approxiamtion Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
38. Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. van der Waals Density Functional for General Geometries Phys. Rev. Lett. 2004, 92, 246401
39. Langreth, D. C. A Density Functional for Sparse Matter J. Phys.: Condens. Matter 2009, 21, 084203
40. Romaner, L.; Heimel, G.; Brédas, J.-L.; Gerlach, A.; Schreiber, F.; Johnson, R. L.; Zegenhagen, J.; Duhm, S.; Koch, N.; Zojer, E. Impact of Bidirectional Charge Transfer and Molecular Distortions on the Electronic Structure of a Metal-Organic Interface Phys. Rev. Lett. 2007, 99, 256801
41. Romaner, L.; Nabok, D.; Puschnig, P.; Zojer, E.; Ambrosch-Draxl, C. Theoretical Study of PTCDA Adsorbed on the Coinage Metal Surfaces, Ag(111), Au(111), and Cu(111) New J. Phys. 2009, 11, 053010
42. Toyoda, K.; Hamada, I.; Lee, K.; Yanagisawa, S.; Morikawa, Y. Density Functional Theoretical Study of Pentacene/Noble Metal Interfaces with van der Waals Corrections: Vacuum Level Shifts and Electronic Structures J. Chem. Phys. 2010, 132, 134703
43. Lee, K.; Murray, É. D.; Kong, L.; Lundqvist, B. I.; Langreth, D. C. Higher-Accuracy van der Waals Density Functional Phys. Rev. B 2010, 82, 081101(R)
44. Cooper, V. R. van der Waals Density Functional: An Appropriate Exchange Functional Phys. Rev. B 2010, 81, 161104(R)
45. Otani, M.; Sugino, O. First-Principles Calculations of Charged Surfaces and Interfaces: A Plane-Wave Nonrepeated Slab Approach Phys. Rev. B 2006, 73, 115407
46. Hamada, I.; Otani, M.; Sugino, O.; Morikawa, Y. Green's Function Method for Elimination of the Spurious Multipole Interaction in the Surface/Interface Slab Model Phys. Rev. B 2009, 80, 165411
47. Kokalj, A. Computer Graphics and Graphical User Interfaces as Tools in Simulations of Matter at the Atomic Scale Comput. Mater. Sci. 2003, 28, 155-168
48. Nilsson, A.; Pettersson, L. G. M.; Nørskov, J. K., Eds. Chemical Bonding at Surfaces and Interfaces; Elsevier Science, 2007.
49. Kawabe, E.; Yamane, H.; Sumii, R.; Koizumi, K.; Ouchi, Y.; Seki, K.; Kanai, K. A Role of Metal d-Band in the Interfacial Electronics Structure at Organic/Metal Interface: PTCDA on Au, Ag and Cu Org. Electron. 2008, 9, 783-789
50. Wofford, J. M.; Starodub, E.; Walter, A. L.; Nie, S.; Bostwick, A.; Bartelt, N. C.; Thürmer, K.; Rotenberg, E.; McCarty, K. F.; Dubon, O. D. Extraordinary Epitaxial Alignment of Graphene Islands on Au(111) New J. Phys. 2012, 14, 053008
51. Nagashima, A.; Tejima, N.; Oshima, C. Electronic States of the Pristine and Alkali-Metal-Intercalated Monolayer Graphite/Ni(111) Systems Phys. Rev. B 1994, 50, 17487-17495
52. Varykhalov, A.; Rader, O. Graphene Grown Co(0001) Films and Islands: Electronic Structure and its Precise Magnitization Dependence Phys. Rev. B 2009, 80, 035437
53. Brugger, T.; Günther, S.; Wang, B.; Dil, J. H.; Bocquet, M.-L.; Osterwalder, J.; Wintterlin, J.; Greber, T. Comparison of Electronic Structure and Template Function of Single-Layer Graphene and a Hexagonal Boron Nitride Nanomesh on Ru(0001) Phys. Rev. B 2009, 79, 045407
54. Starodub, E.; Bostwick, A.; Moreschini, L.; Nie, S.; Gabaly, F. E.; McCarty, K. F.; Rotenberg, E. In-Plane Orientation Effects on the Electronic Structure, Stability, and Raman Scattering of Monolayer on Ir(111) Phys. Rev. B 2011, 83, 125428