Imaging molecular orbitals of PTCDA on graphene on Pt(111): Electronic structure by stm and first-principles calculations

Journal of Physical Chemistry C

Volumn 118, Issue 24, 2014, Pages 12782-12788

  Martinez Galera, Antonio J ^a,e   Nicoara, Nicoleta ^a,f   Martínez, José I ^a,b,g   Dappe, Yannick J ^d   Ortega, José ^a,b   Gómez Rodríguez, José M ^a,b,c  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^b Ciudad Universitaria de Cantoblanco   (Spain)

^c INSTITUTO NICOLÁS CABRERA   (Spain)

^d CEA SACLAY   (France)

^e UNIVERSITY OF COLOGNE   (Germany)

^f INTERNATIONAL IBERIAN NANOTECHNOLOGY LABORATORY   (Portugal)

^g INSTITUTO DE CIENCIA DE MATERIALES DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; GRAPHENE; MOLECULAR ORBITALS; MOLECULES; PLATINUM; SCANNING TUNNELING MICROSCOPY;

3 ,4 ,9 ,10-PERYLENE-TETRACARBOXYLIC-DIANHYDRIDE; EPITAXIALLY GROWN; FIRST PRINCIPLES DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS; FIRST-PRINCIPLES CALCULATION; FRONTIER ORBITALS; HIGH RESOLUTION; LOWEST UNOCCUPIED MOLECULAR ORBITAL; SUBMONOLAYER COVERAGE;

CALCULATIONS;

EID: 84903187877     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp500768y     Document Type: Article

References (56)

1. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Katsnelson, M. I.; Grigorieva, I. V.; Dubonos, S. V.; Firsov, A. A. Two-Dimensional Gas of Massless Dirac Fermions in Graphene Nature 2005, 438, 197-200
2. Lin, Y. M.; Dimitrakopoulos, C.; Jenkins, K. A.; Farmer, D. B.; Chiu, H. Y.; Grill, A.; Avouris, P. 100-GHz Transistors from Wafer-Scale Epitaxial Graphene Science 2010, 327, 662-662
3. Lin, Y. M.; Valdes-Garcia, A.; Han, S. J.; Farmer, D. B.; Meric, I.; Sun, Y. N.; Wu, Y. Q.; Dimitrakopoulos, C.; Grill, A.; Avouris, P. Wafer-Scale Graphene Integrated Circuit Science 2011, 332, 1294-1297
4. Bae, S.; Kim, H.; Lee, Y.; Xu, X. F.; Park, J. S.; Zheng, Y.; Balakrishnan, J.; Lei, T.; Kim, H. R.; Song, Y. I. Roll-to-Roll Production of 30-Inch Graphene Films for Transparent Electrodes Nat. Nanotechnol. 2010, 5, 574-578
5. Elias, D. C.; Nair, R. R.; Mohiuddin, T. M. G.; Morozov, S. V.; Blake, P.; Halsall, M. P.; Ferrari, A. C.; Boukhvalov, D. W.; Katsnelson, M. I.; Geim, A. K. Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane Science 2009, 323, 610-613
6. 2, and NO on Graphene: A First-Principles Study Phys. Rev. B 2008, 77, 125416
7. Sun, J. T.; Lu, Y. H.; Chen, W.; Feng, Y. P.; Wee, A. T. S. Linear Tuning of Charge Carriers in Graphene by Organic Molecules and Charge-Transfer Complexes Phys. Rev. B 2010, 81, 155403
8. Coletti, C.; Riedl, C.; Lee, D. S.; Krauss, B.; Patthey, L.; von Klitzing, K.; Smet, J. H.; Starke, U. Charge Neutrality and Band-Gap Tuning of Epitaxial Graphene on SiC by Molecular Doping Phys. Rev. B 2010, 81, 235401
9. Nicoara, N.; Roman, E.; Gomez-Rodriguez, J. M.; Martín-Gago, J. A.; Mendez, J. Scanning Tunneling and Photoemission Spectroscopies at the PTCDA/Au(111) Interface Org. Electron. 2006, 7, 287-294
10. Glockler, K.; Seidel, C.; Soukopp, A.; Sokolowski, M.; Umbach, E.; Bohringer, M.; Berndt, R.; Schneider, W. D. Highly Ordered Structures and Submolecular Scanning Tunnelling Microscopy Contrast of PTCDA and DM-PBDCI Monolayers on Ag(111) and Ag(110) Surf. Sci. 1998, 405, 1-20
11. Temirov, R.; Soubatch, S.; Luican, A.; Tautz, F. S. Free-Electron-Like Dispersion in an Organic Monolayer Film on a Metal Substrate Nature 2006, 444, 350-353
12. Wagner, T.; Bannani, A.; Bobisch, C.; Karacuban, H.; Moeller, R. The Initial Growth of PTCDA on Cu(111) Studied by STM J. Phys.: Condens. Matter 2007, 19, 056009
13. Nicoara, N.; Paz, O.; Mendez, J.; Baro, A. M.; Soler, J. M.; Gomez-Rodriguez, J. M. Adsorption and Electronic Properties of PTCDA Molecules on Si(111)-(7 × 7): Scanning Tunneling Microscopy and First-Principles Calculations Phys. Rev. B 2010, 82, 075402
14. Nicoara, N.; Custance, O.; Granados, D.; Garcia, J. M.; Gomez-Rodriguez, J. M.; Baro, A. M.; Mendez, J. Scanning Tunnelling Microscopy and Spectroscopy on Organic PTCDA Films Deposited on Sulfur Passivated GaAs(001) J. Phys.: Condens. Matter 2003, 15, S2619-S2629
15. Kendrick, C.; Kahn, A.; Forrest, S. R. STM Study of the Organic Semiconductor PTCDA on Highly-Oriented Pyrolytic Appl. Surf. Sci. 1996, 104, 586-594
16. Lauffer, P.; Emtsev, K. V.; Graupner, R.; Seyller, T.; Ley, L. Molecular and Electronic Structure of PTCDA on Bilayer Graphene on SiC(0001) Studied with Scanning Tunneling Microscopy Phys. Status Solidi B 2008, 245, 2064-2067
17. Wang, Q. H.; Hersam, M. C. Room-Temperature Molecular-Resolution Characterization of Self-Assembled Organic Monolayers on Epitaxial Graphene Nat. Chem. 2009, 1, 206-211
18. Huang, H.; Chen, S.; Gao, X. Y.; Chen, W.; Wee, A. T. S. Structural and Electronic Properties of PTCDA Thin Films on Epitaxial Graphene ACS Nano 2009, 3, 3431-3436
19. Alaboson, J. M. P.; Wang, Q. H.; Emery, J. D.; Lipson, A. L.; Bedzyk, M. J.; Elam, J. W.; Pellin, M. J.; Hersam, M. C. Seeding Atomic Layer Deposition of High-k Dielectrics on Epitaxial Graphene with Organic Self-Assembled Monolayers ACS Nano 2011, 5, 5223-5232
20. Coraux, J.; N'Diaye, A. T.; Busse, C.; Michely, T. Structural Coherency of Graphene on Ir(111) Nano Lett. 2008, 8, 565-570
21. Wintterlin, J.; Bocquet, M. L. Graphene on Metal Surfaces Surf. Sci. 2009, 603, 1841-1852
22. Batzill, M. The Surface Science of Graphene: Metal Interfaces, CVD Synthesis, Nanoribbons, Chemical Modifications, and Defects Surf. Sci. Rep. 2012, 67, 83-115
23. Martínez-Galera, A. J.; Brihuega, I.; Gomez-Rodriguez, J. M. Ethylene Irradiation: A New Route to Grow Graphene on Low Reactivity Metals Nano Lett. 2011, 11, 3576-3580
24. Roos, M.; Uhl, B.; Kuenzel, D.; Hoster, H. E.; Gross, A.; Behm, R. J. Intermolecular vs Molecule-Substrate Interactions: A Combined STM and Theoretical Study of Supramolecular Phases on Graphene/Ru(0001) Beilstein J. Nanotechnol. 2011, 2, 365-373
25. Zhou, H. T.; Mao, J. H.; Li, G.; Wang, Y. L.; Feng, X. L.; Du, S. X.; Muellen, K.; Gao, H. J. Direct Imaging of Intrinsic Molecular Orbitals Using Two-Dimensional, Epitaxially-Grown, Nanostructured Graphene for Study of Single Molecule and Interactions Appl. Phys. Lett. 2011, 99, 153101
26. Marchini, S.; Gunther, S.; Wintterlin, J. Scanning Tunneling Microscopy of Graphene on Ru(0001) Phys. Rev. B 2007, 76, 075429
27. Preobrajenski, A. B.; Ng, M. L.; Vinogradov, A. S.; Martensson, N. Controlling Graphene Corrugation on Lattice-Mismatched Substrates Phys. Rev. B 2008, 78, 073401
28. Custance, O.; Brochard, S.; Brihuega, I.; Artacho, E.; Soler, J. M.; Baro, A. M.; Gomez-Rodriguez, J. M. Single Adatom Adsorption and Diffusion on Si(111)-(7 × 7) Surfaces: Scanning Tunneling Microscopy and First-Principles Calculations Phys. Rev. B 2003, 67, 235410
29. Martínez-Galera, A. J.; Gomez-Rodriguez, J. M. Nucleation and Growth of the Prototype Azabenzene 1,3,5-Triazine on Graphite Surfaces at Low Temperatures J. Phys. Chem. C 2011, 115, 11089-11094
30. Horcas, I.; Fernandez, R.; Gomez-Rodriguez, J. M.; Colchero, J.; Gomez-Herrero, J.; Baro, A. M. WSXM: A Software for Scanning Probe Microscopy and a Tool For Nanotechnology Rev. Sci. Instrum. 2007, 78, 013705
31. Lewis, J. P.; Jelinek, P.; Ortega, J.; Demkov, A. A.; Trabada, D. G.; Haycock, B.; Wang, H.; Adams, G.; Tomfohr, J. K.; Abad, E. Advances and Applications in the FIREBALL Ab Initio Tight-Binding Molecular-Dynamics Formalism Phys. Status Solidi B 2011, 248, 1989-2007
32. Dappe, Y. J.; Basanta, M. A.; Flores, F.; Ortega, J. Weak Chemical Interaction and van der Waals Forces Between Graphene Layers: A Combined Density Functional and Intermolecular Perturbation Theory Approach Phys. Rev. B 2006, 74, 205434
33. Savini, G.; Dappe, Y. J.; Oberg, S.; Charlier, J. C.; Katsnelson, M. I.; Fasolino, A. Bending Modes, Elastic Constants and Mechanical Stability of Graphitic Systems Carbon 2011, 49, 62-69
34. Martínez, J. I.; Abad, E.; Flores, F.; Ortega, J.; Brocks, G. Barrier Height Formation for the PTCDA/Au(111) Interface Chem. Phys. 2011, 390, 14-19
35. Martínez, J. I.; Abad, E.; Gonzalez, C.; Ortega, J.; Flores, F. Theoretical Characterization of the TTF/Au (111) Interface: STM Imaging, Band Alignment and Charging Energy Org. Electron. 2012, 13, 399-408
36. Abad, E.; Dappe, Y. J.; Martínez, J. I.; Flores, F.; Ortega, J. C6H6/Au(111): Interface Dipoles, Band Alignment, Charging Energy, and van der Waals Interaction J. Chem. Phys. 2011, 134, 044701
37. Basanta, M. A.; Dappe, Y. J.; Jelínek, P.; Ortega, J. Optimized Atomic-Like Orbitals for First-Principles Tight-Binding Molecular Dynamics Comput. Mater. Sci. 2007, 39, 759-766
38. Dappe, Y. J.; Ortega, J.; Flores, F. Intermolecular Interaction in Density Functional Theory: Application to Carbon Nanotubes and Fullerenes Phys. Rev. B 2009, 79, 165409
39. Dappe, Y. J.; Martínez, J. I. Effect of van der Waals Forces on the Stacking of Coronenes Encapsulated in a Single-Wall Carbon Nanotube and Many-Body Excitation Spectrum Carbon 2013, 54, 113-123
40. Otero, G.; Gonzalez, C.; Pinardi, A. L.; Merino, P.; Gardonio, S.; Lizzit, S.; Blanco-Rey, M.; Van de Ruit, K.; Flipse, C. F. J.; Mendez, J. Ordered Vacancy Network Induced by the Growth of Epitaxial Graphene on Pt(111) Phys. Rev. Lett. 2010, 105, 216102
41. Vanin, M.; Mortensen, J. J.; Kelkkanen, A. K.; Garcia-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
42. Tian, X. Q.; Xu, J. B.; Wang, X. M. Self-Assembly of PTCDA Ultrathin Films on Graphene: Structural Phase Transition and Charge Transfer Saturation J. Phys. Chem. C 2010, 114, 20917-20924
43. Emery, J. D.; Wang, Q. H.; Zarrouati, M.; Fenter, P.; Hersam, M. C.; Bedzyk, M. J. Structural Analysis of PTCDA Monolayers on Epitaxial Graphene with Ultra-High Vacuum Scanning Tunneling Microscopy and High-Resolution X-Ray Reflectivity Surf. Sci. 2011, 605, 1685-1693
44. Sutter, P.; Sadowski, J. T.; Sutter, E. Graphene on Pt(111): Growth and Substrate Interaction Phys. Rev. B 2009, 80, 245411
45. Fuchs, M.; Scheffler, M. Ab Initio Pseudopotentials for Electronic Structure Calculations of Poly-Atomic Systems Using Density-Functional Theory Comput. Phys. Commun. 1999, 119, 67-98
46. Blanco, J. M.; Gonzalez, C.; Jelinek, P.; Ortega, J.; Flores, F.; Perez, R. First-Principles Simulations of STM Images: From Tunneling to the Contact Regime Phys. Rev. B 2004, 70, 085405
47. Blanco, J. M.; Flores, F.; Perez, R. STM-Theory: Image Potential, Chemistry and Surface Relaxation Prog. Surf. Sci. 2006, 81, 403-443
48. Martínez, J. I.; Abad, E.; Gonzalez, C.; Flores, F.; Ortega, J. Improvement of Scanning Tunneling Microscopy Resolution with H-Sensitized Tips Phys. Rev. Lett. 2012, 108, 246102
49. Land, T. A.; Michely, T.; Behm, R. J.; Hemminger, J. C.; Comsa, G. STM Investigation of Single Layer Graphite Structures Produced on Pt(111) by Hydrocarbon Decomposition Surf. Sci. 1992, 264, 261-270
50. Enachescu, M.; Schleef, D.; Ogletree, D. F.; Salmeron, M. Integration of Point-Contact Microscopy and Atomic-Force Microscopy: Application to Characterization of Graphite/Pt(111) Phys. Rev. B 1999, 60, 16913-16919
51. Martínez-Galera, A. J.; Gomez-Rodriguez, J. M. Surface Diffusion of Simple Organic Molecules on Graphene on Pt(111) J. Phys. Chem. C 2011, 115, 23036-23042
52. Ugeda, M. M.; Fernandez-Torre, D.; Brihuega, I.; Pou, P.; Martínez-Galera, A. J.; Perez, R.; Gomez-Rodriguez, J. M. Point Defects on Graphene on Metals Phys. Rev. Lett. 2011, 107, 116803
53. Merino, P.; Svec, M.; Pinardi, A. L.; Otero, G.; Martín-Gago, J. A. Strain-Driven Moire Superstructures of Epitaxial Graphene on Transition Metal Surfaces ACS Nano 2011, 5, 5627-5634
54. Flores, F.; Ortega, J.; Vazquez, H. Modelling Energy Level Alignment at Organic Interfaces and Density Functional Theory Phys. Chem. Chem. Phys. 2009, 11, 8658-8675
55. Flores, F.; Abad, E.; Martínez, J. I.; Pieczyrak, B.; Ortega, J. On the Organic Energy Gap Problem J. Phys.: Condens. Matter 2013, 25, 094007
56. Abad, E.; González, C.; Ortega, J.; Flores, F. Charging Energy, Self-Interaction Correction and Transport Energy Gap for a Nanogap Organic Molecular Junction Org. Electron. 2010, 11, 332-337