Influence of subsurface layers on the adsorption of large organic molecules on close-packed metal surfaces

ACS Nano

Volumn 5, Issue 2, 2011, Pages 1360-1365

  Ohmann, Robin ^a   Levita, Giacomo ^a,b   Vitali, Lucia ^a,c,d   De Vita, Alessandro ^b,e   Kern, Klaus ^a,f  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^c CENTRO MIXTO CSIC UPV EHU   (Spain)

^d BASQUE FOUNDATION FOR SCIENCE   (Spain)

^e KING'S COLLEGE LONDON   (United Kingdom)

^f EPFL   (Switzerland)

Author keywords

adsorption; density functional theory; local relaxation; metal organic interfaces; scanning tunneling microscopy; subsurface layers

Indexed keywords

3-FOLD SYMMETRY; ASYMMETRIC MOLECULES; ATOMIC LAYER; BENZOIC ACID; CLOSE-PACKED SURFACES; CU LAYERS; CU(1 1 1); ELECTROSTATIC SCREENING; ISOLATED MOLECULES; LOCAL RELAXATION; METAL SURFACES; METAL-ORGANIC INTERFACES; MOLECULAR ARRANGEMENTS; ORGANIC MOLECULES; SCANNING TUNNELING MICROSCOPY (STM); SPECIFIC ORIENTATION; SUBSURFACE LAYER; SUBSURFACE LAYERS;

ADSORPTION; MOLECULAR ORIENTATION; SCANNING; SCANNING TUNNELING MICROSCOPY;

DENSITY FUNCTIONAL THEORY;

EID: 79951915053     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn103058e     Document Type: Article

References (19)

1. Wang, S. C.; Ehrlich, G. Self-Adsorption Sites on a Close-Packed Surface: Ir on Ir(111) Phys. Rev. Lett. 1989, 62, 2297-2300
2. Repp, J.; Meyer, G.; Rieder, K.-H.; Hyldgaard, P. Site Determination and Thermally Assisted Tunneling in Homogenous Nucleation Phys. Rev. Lett. 2003, 91, 206102
3. Busse, C.; Polop, C.; Müller, M.; Albe, K.; Linke, U.; Michely, T. Stacking-Fault Nucleation on Ir(111) Phys. Rev. Lett. 2003, 91, 056103
4. Gajdoš, M.; Hafner, J.; Eichler, A. Ab Initio Density-Functional Study of NO on Close-Packed Transition and Noble Metal Surfaces: I. Molecular Adsorption J. Phys.: Condens. Matter 2006, 18, 13-40 (Pubitemid 41818668)
5. Sautet, P.; Rose, M. K.; Dunphy, J. C.; Behler, S.; Salmeron, M. Adsorption and Energetics of Isolated CO Molecules on Pd(111) Surf. Sci. 2000, 453, 25-31
6. Feibelman, P. J.; Hammer, B.; Nørskov, J. K.; Wagner, F.; Scheffler, M.; Stumpf, R.; Watwe, R.; Dumesic, J. The CO/Pt(111) Puzzle J. Phys. Chem. B 2001, 105, 4018-4025
7. Mavrikakis, M.; Rempel, J.; Greeley, J.; Hansen, L. B.; Nørskov, J. K. Atomic and Molecular Adsorption on Rh(111) J. Chem. Phys. 2002, 117, 6737-6744 (Pubitemid 35337888)
8. Bilić, A.; Reimers, J. R.; Hush, N. S.; Hoft, R. C.; Ford, M. J. Adsorption of Benzene on Copper, Silver, and Gold Surfaces J. Chem. Theor. Comput. 2006, 2, 1093-1105
9. Lagoute, J.; Kanisawa, K.; Fölsch, S. Manipulation and Adsorption-Site Mapping of Single Pentacene Molecules on Cu(111) Phys. Rev. B 2004, 70, 245415
10. Vitali, L.; Levita, G.; Ohmann, R.; Comisso, A.; De Vita, A.; Kern, K. Portrait of the Potential Barrier at Metal-Organic Nanocontacts Nat. Mater. 2010, 9, 320-323
11. Klappenberger, F.; Cañas-Ventura, M. E.; Clair, S.; Pons, S.; Schlickum, U.; Qu, Z.-R.; Brune, H.; Kern, K.; Strunskus, T.; Wöll, C.; Comisso, A.; De Vita, A.; Ruben, M.; Barth, J. V. Conformational Adaptation in Supramolecular Assembly on Surfaces ChemPhysChem. 2007, 8, 1782-1786
12. Along with single molecules supramolecular structures are formed. These consist of two molecules in opposite orientations. Therefore the ratio of I to II will not be altered. Notably, in these structures the two configurations respond differently to the tunnel current as reported. (13) For deposition below room temperature, deprotonation was less frequently observed, hindering a temperature depended study.
13. Ohmann, R.; Vitali, L.; Kern, K. Actuated Transitory Metal-Ligand Bond as Tunable Electromechanical Switch Nano Lett. 2010, 10, 2995-3000
14. The value was calculated by means of the nudged elastic band (NEB) method, in which the initial and final images were fixed at the relaxed geometries of the PVBA molecule adsorbed on two adjacent sites. Eleven intermediate points were considered to satisfactorily represent the rigid translational movement between these two anchoring sites.
15. Manipulation experiments reveal that the molecules are more easily rotatable around the oxygen side than inducing a translational movement.
16. Lauhon, L. J.; Ho, W. Single-Molecule Chemistry and Vibrational Spectroscopy: Pyridine and Benzene on Cu(001) J. Phys. Chem. A 2000, 104, 2463-2467
17. Dmitriev, A.; Lin, N.; Weckesser, J.; Barth, J. V.; Kern, K. Supramolecular Assemblies of Trimesic Acid on a Cu(100) Surface J. Phys. Chem. B 2002, 106, 6907-6912 (Pubitemid 34811506)
18. In the DFT approach van der Waals forces are not adequately treated. In the here chosen treatment of the exchange-correlation terms, they are usually overestimated.
19. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I. et al. Quantum ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials J. Phys.: Condens. Matter 2009, 21, 395502