Electronic structure of few-layer epitaxial graphene on Ru(0001)

Nano Letters

Volumn 9, Issue 7, 2009, Pages 2654-2660

  Sutter, P ^a   Hybertsen, M S ^a   Sadowski, J T ^a   Sutter, E ^a  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANGLE RESOLVED PHOTOELECTRON SPECTROSCOPY; BI-LAYER; ELECTRONIC COUPLING; EPITAXIAL GRAPHENE; FERMI ENERGY; GRAPHENE; GRAPHENE LAYERS; GRAPHENE SHEETS; RU(0001); TRILAYER;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; PASSIVATION; PHOTOELECTRON SPECTROSCOPY;

MONOLAYERS;

GRAPHITE; RUTHENIUM;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CLASSIFICATION; ELECTRONICS; QUANTUM THEORY; SURFACE PROPERTY;

ELECTRONICS; GRAPHITE; MODELS, CHEMICAL; QUANTUM THEORY; RUTHENIUM; SURFACE PROPERTIES;

EID: 67650361320     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl901040v     Document Type: Article

References (46)

1. Geim, A. K.; Novoselov, K. S. Nat. Mater. 2007, 6 (3), 183.
2. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Science 2004, 306 (5696), 666.
3. Berger, C.; Song, Z.; Li, X.; Wu, X.; Brown, N.; Naud, C.; Mayou, D.; Li, T.; Hass, J.; Marchenkov, A. N.; Conrad, E. H.; First, P. N.; de Heer, W. A. Science 2006, 312 (5777), 1191.
4. Chen, Z.; Lin, Y.-M.; Rooks, M. J.; Avouris, P. Physica E 2007, 40 (2), 228.
5. Sutter, P. W.; Flege, J.-I.; Sutter, E. A. Nat. Mater. 2008, 7 (5), 406.
6. Reina, A.; Jia, X.; Ho, J.; Nezich, D.; Son, H.; Bulovic, V.; Dresselhaus, M. S.; Kong, J. Nano Lett. 2009, 9, 30.
7. Kim, K. S.; Zhao, Y.; Jang, H.; Lee, S. Y.; Kim, J. M.; Kim, K. S.; Ahn, J.-H.; Kim, P.; Choi, J.-Y.; Hong, B. H. Nature 2009, 457 (7230), 706.
8. Giovannetti, G.; Khomyakov, P. A.; Brocks, G.; Karpan, V. M.; van den Brink, J.; Kelly, P. J. Phys. Rev. Lett. 2008, 101 (2), 026803.
9. Lee, E. J. H.; Balasubramanian, K.; Weitz, R. T.; Burghard, M.; Kern, K. Nat. Nanotechnol. 2008, 3 (8), 486.
10. Pletikosic, I.; Kralj, M.; Pervan, P.; Brako, R.; Coraux, J.; N'Diaye, A. T.; Busse, C.; Michely, T. Phys. Rev. Lett. 2009, 102 (5), 056808.
11. Brugger, T.; Günther, S.; Wang, B.; Dil, H.; Bocquet, M.-L.; Osterwalder, J.; Wintterlin, J.; Greber, T. Phys. Rev. B 2009, 79, 045407.
12. Nagashima, A.; Tejima, N.; Oshima, C. Phys. Rev. B 1994, 50 (23), 17487.
13. Varykhalov, A.; Sanchez-Barriga, J.; Shikin, A. M.; Biswas, C.; Vescovo, E.; Rybkin, A.; Marchenko, D.; Rader, O. Phys. Rev. Lett. 2008, 101 (15), 157601.
14. Karpan, V. M.; Giovannetti, G.; Khomyakov, P. A.; Talanana, M.; Starikov, A. A.; Zwierzycki, M.; van den Brink, J.; Brocks, G.; Kelly, P. J. Phys. Rev. Lett. 2007, 99 (17), 176602.
15. Vazquez de Parga, A. L.; Calleja, F.; Borca, B.; Passeggi Jr, M. C. G.; Hinarejo, J. J.; Guinea, F.; Miranda, R. Phys. Rev. Lett. 2008, 100, 056807.
16. Kresse, G.; J, H. Phys. Rev. B 1993, 47, 558.
17. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251.
18. Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15.
19. Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169).
20. Varchon, F.; Feng, R.; Hass, J.; Li, X.; Nguyen, B. N.; Naud, C.; Mallet, P.; Veuillen, J. Y.; Berger, C.; Conrad, E. H.; Magaud, L. Phys. Rev. Lett. 2007, 99 (12), 126805.
21. Mattausch, A.; Pankratov, O. Phys. Rev. Lett. 2007, 99 (7), 076802.
22. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892).
23. Kresse, G.; Hafner, J. J. Phys: Condens. Matter 1994, 6, 8245.
24. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566.
25. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
26. Methfessel, M.; Paxton, A. T. Phys. Rev. B 1989, 40, 3616.
27. Blöchl, P. E.; Jepsen, O.; Andersen, O. K. Phys. Rev. B 1994, 49, 16223.
28. Pelzer, T.; Ceballos, G.; Zbikowski, F.; Willerding, B.; Wandelt, K.; Thomann, U.; Reuss, C.; Fauster, T.; Braun, J. J. Phys.: Condens. Matter 2000, 12, 2193.
29. We used the nearest-neighbor Hamiltonian by Reich et al.30 with parameters ε2p ) ED as noted in the text, γ0 )-3.28 eV, and overlap s0 ) 0.03.
30. Reich, S.; Maultzsch, J.; Thomsen, C.; Ordejon, P. Phys. Rev. B 2002, 66, 035412.
31. Preobrajenski, A. B.; Ng, M. L.; Vinogradov, A. S.; Martensson, N. Phys. Rev. B 2008, 78 (7), 073401.
32. Oshima, C.; Nagashima, A. J. Phys: Condens. Matter 1997, 9 (1), 1.
33. Heske, C.; Treusch, R.; Himpsel, F. J.; Kakar, S.; Terminello, L. J.; Weyer, H. J.; Shirley, E. L. Phys. Rev. B 1999, 59 (7), 4680.
34. Charlier, J. C.; Gonze, X.; Michenaud, J. P. Phys. Rev. B 1991, 43, 4579.
35. Ohta, T.; Bostwick, A.; Seyller, T.; Horn, K.; Rotenberg, E. Science 2006, 313 (5789), 951.
36. Ohta, T.; Bostwick, A.; McChesney, J. L.; Seyller, T.; Horn, K.; Rotenberg, E. Phys. Rev. Lett. 2007, 98 (20), 206802.
37. Zhou, S. Y.; Gweon, G. H.; Fedorov, A. V.; First, P. N.; de Heer, W. A.; Lee, D. H.; Guinea, F.; Castro Neto, A. H.; Lanzara, A. Nat. Mater. 2007, 6 (10), 770.
38. Sutter, E. A.; Acharya, D. P.; Sutter, P. W. Appl. Phys. Lett. 2009, 94, 133101.
39. Stolyarova, E.; Rim, K. T.; Ryu, S.; Maultzsch, J.; Kim, P.; Brus, L. E.; Heinz, T. F.; Hybertsen, M. S.; Flynn, G. W. Proc. Natl. Acad. Sci. U.S.A. 2007, 104 (22), 9209.
40. Park, C.-H.; Yang, L.; Son, Y.-W.; Cohen, M. L.; Louie, S. G. Nat. Phys. 2008, 4 (3), 213.
41. Martoccia, D.; Willmott, P. R.; Brugger, T.; Bjorck, M.; Gunther, S.; Schleputz, C. M.; Cervellino, A.; Pauli, S. A.; Patterson, B. D.; Marchini, S.; Wintterlin, J.; Moritz, W.; Greber, T. Phys. Rev. Lett. 2008, 101 (12), 126102.
42. We have probed the impact of choosing the LDA by performing generalized gradient approximation calculations with the PBE functional43 for selected cases. For the split registry, the local bond lengths are essentially the same, but the binding energy is reduced to 0.6 eV, still indicative of significant bond formation. For the BC case, the interaction becomes slightly repulsive and the total energy as a function of Ru-graphene spacing no longer shows a well-defined minimum. This agrees with recent calculations performed with the PBE functional examining a 12 × 12 graphene layer on an 11 × 11 Ru(0001) slab supercell.44 While LDA-based calculations overestimate binding for weakly interacting layered systems (graphite c-axis lattice parameter too small), PBE-based calculations generally give no binding for such systems (graphitic layers are not bound). Thus, interface interaction suggests that the graphene regions near BC registry in the moire' may be somewhat further (say 0.1 Å) from the Ru surface than our LDA calculations indicate (2.20 Å), although lateral strain interactions may enhance the buckling.
43. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
44. Wang, B.; Bocquet, M.-L.; Marchini, S.; Günther, S.; Wintterlin, J. Phys. Chem. Chem. Phys. 2008, 10, 3530.
45. Emtsev, K. V.; Speck, F.; Seyller, T.; Ley, L.; Riley, J. D. Phys. Rev. B 2008, 77, 155303.
46. Uchoa, B.; Lin, C.-Y.; Castro Neto, A. H. Phys. Rev. B 2008, 77, 035420.