Complex molecules on a flat metal surface: Large distortions induced by chemisorption can make physisorption energetically more favorable

Journal of Physical Chemistry Letters

Volumn 1, Issue 19, 2010, Pages 2974-2979

  Shi, Xingqiang ^a   Zhang, Rui Qin ^a   Minot, Christian ^a,b   Hermann, K ^c   Van Hove, Michel A ^a   Wang, Weihua ^d   Lin, Nian ^d  

^a CITY UNIVERSITY OF HONG KONG   (Hong Kong)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^c FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^d HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

ANOMALOUS BEHAVIOR; C-C BONDS; COMPLEX MOLECULES; CU(1 1 1); HETEROATOMS; METAL SURFACES; N-HETEROCYCLIC; RING INTERACTIONS; TERPYRIDINES; THEORETICAL MODELING;

CHEMISORPTION; MOLECULES; PHYSISORPTION;

CONFORMATIONS;

EID: 77957910122     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz1011753     Document Type: Article

References (21)

1. The Chemical Physics of Solid Surfaces and Heterogeneous Catalysis: Adsorption at Solid Surfaces; King, D. A., Woodruff, D. P., Eds.; Elsevier: New York, 1983; Vol. 2.
2. Somorjai, G. A. Introduction to Surface Chemistry and Catalysis; Wiley: New York, 1994.
3. Pontes, R. B.; Novaes, F. D.; Fazzio, A.; da Silva, A. J. R. Adsorption of Benzene-1,4-Dithiol on the Au(111) Surface and Its Possible Role in Molecular Conductance J. Am. Chem. Soc. 2006, 128, 8996-8997
4. Wellendorff, J.; Kelkkanen, A.; Mortensen, J.; Lundqvist, B.; Bligaard, T. RPBE-VdW Description of Benzene Adsorption on Au(111) Top. Catal. 2010, 53, 378-383
5. Bogani, L.; Wernsdorfer, W. Molecular Spintronics Using Single-Molecule Magnets Nat. Mater. 2008, 7, 179-186
6. Properties of Single Molecules on Crystal Surfaces; Grütter, P.; Hofer, W.; Rosei, F., Eds.; Imperial College Press: London, 2006.
7. 4 Appl. Catal., A 1998, 172, 85-95
8. Piantek, M.; Miguel, J.; Krüger, A.; Navío, C.; Bernien, M.; Ball, D. K.; Hermann, K.; Kuch, W. Temperature, Surface, and Coverage-Induced Conformational Changes of Azobenzene Derivatives on Cu(001) J. Phys. Chem. C 2009, 113, 20307-20315
9. Wang, W.; Shi, X. Q.; Lin, C. S.; Zhang, R. Q.; Minot, C.; Van Hove, M. A.; Hong, Y.; Tang, B. Z.; Lin, N. Manipulating Localized Molecular Orbitals by Single-Atom Contacts Phys. Rev. Lett. 2010, 105, 126801
10. Wang, W.; Wang, S.; Li, X.; Collin, J.-P.; Liu, J.; Liu, P. N.; Lin, N. Probing Electronic Superexchange Coupling at Isolated Poly- p -Phenylene Molecules J. Am. Chem. Soc. 2010, 132, 8774-8778
11. 4 on the Cu(110) Surface Phys. Rev. Lett. 2009, 102, 136809
12. Bazzicalupi, C.; Bencini, A.; Bianchi, A.; Danesi, A.; Faggi, E.; Giorgi, C.; Santarelli, S.; Valtancoli, B. Coordination Properties of Polyamine-Macrocycles Containing Terpyridine Units Coord. Chem. Rev. 2008, 252, 1052-1068
13. Suh, Y.; Park, S. S.; Kang, J.; Hwang, Y. G.; Jung, D.; Kim, D. H.; Lee, K. H.; Whangbo, M.-H. Investigation of the Scanning Tunneling Microscopy Image, the Stacking Pattern and the Bias-Voltage Dependent Structural Instability of 2,2′-Bipyridine Molecules Adsorbed on Au(111) in Terms of Electronic Structure Calculations Bull. Korean Chem. Soc. 2008, 29, 438-444
14. Bilic, A.; Reimers, J. R.; Hush, N. S. Adsorption of Pyridine on the Gold(111) Surface: Implications For "Alligator Clips" For Molecular Wires J. Phys. Chem. B 2002, 106, 6740-6747
15. Atodiresei, N.; Caciuc, V.; Franke, J. H.; Blügel, S. Role of the Van der Waals Interactions on the Bonding Mechanism of Pyridine on Cu(110) and Ag(110) Surface: First-Principles Study Phys. Rev. B 2008, 78, 045411
16. Pinheiro, L. S.; Temperini, M. L. A. STM Study of 2,2′:6′, 2″-Terpyridine Self-Assembly on Au(111) Surf. Sci. 2000, 464, 176-182
17. Drew, M. G. B.; Hudson, M. J.; Iveson, P. B.; Russell, M. L.; Liljenzin, J.-O.; Skålberg, M.; Spjuth, L.; Madic, C. Theoretical and Experimental Studies of the Protonated Terpyridine Cation. Ab Initio Quantum Mechanics Calculations, and Crystal Structures of Two Different Ion Pairs Formed between Protonated Terpyridine Cations and Nitratolanthanate(III) Anions J. Chem. Soc., Dalton Trans. 1998, 18, 2973-2980
18. Cunha, F.; Tao, N. J. Surface Charge Induced Order-Disorder Transition in an Organic Monolayer Phys. Rev. Lett. 1995, 75, 2376-2379
19. 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(R)
20. 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
21. Tang, W.; Sanville, E.; Henkelman, G. A. Grid-Based Bader Analysis Algorithm without Lattice Bias J. Phys.: Condens. Matter 2009, 21, 084204