Density functional study of a typical thiol tethered on a gold surface: Ruptures under normal or parallel stretch

Nanotechnology

Volumn 17, Issue 19, 2006, Pages 4819-4824

  Wang, Guan M ^a   Sandberg, William C ^a   Kenny, Steven D ^b  

^a NAVAL RESEARCH LABORATORY   (United States)

^b LOUGHBOROUGH UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMIC FORCE MICROSCOPY; CHEMICAL BONDS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS;

AU(111)/THIOL SURFACE SYSTEM; COVALENT BONDS; ENERGY STRUCTURE; FAILURE DYNAMICS;

GOLD COMPOUNDS;

EID: 33748902788     PISSN: 09574484     EISSN: 13616528     Source Type: Journal    
DOI: 10.1088/0957-4484/17/19/006     Document Type: Article

References (23)

1. Poirier G E 1997 Characterization of organosulfur molecular monolayers on Au(111) using scanning tunneling microscopy Chem. Rev. 97 1117-28
2. Kondoh H, Kodama C, Sumida H and Nozoya H 1999 Molecular processes of adsorption and desorption of alkanethiol monolayers on Au(111) J. Chem. Phys. 111 1175-84 and references therein
3. Zhang L, Goddard W A III and Jiang S 2002 Molecular simulation study of the c(4 × 2) superlattice structure of alkanethiol self-assembled monolayers on Au(111) J. Chem. Phys. 117 7342-9
4. Franzen S 2003 Density functional calculation of a potential energy surface for alkane thiols on Au(111) as function of alkane chain length Chem. Phys. Lett. 381 315-21
5. Li X-M, Huskens J and Reinhoudt D N 2003 Towards in-plane mietathesis polymerization at self-assembled monolayers of norbornene adsorbates on gold surfaces Nanotechnology 14 1064-70
6. Molina L M and Hammer B 2002 Theoretical study of thiol-induced reconstructions on the Au(111) surface Chem. Phys. Lett. 360 264-71
7. McCarley R L, Dunaway D J and Willicut R J 1993 Mobility of the alkanethiol-gold(111) interface studied by scanning probe microscopy Langmuir 9 2775-7
8. Edelstein R L, Tamanaha C R, Paul P E, Miller M M, Baselt D R, Whitman L J and Colton R J 2000 The BARC biosensor applied to the detection of biological warfare agents Biosens. Bioelectron. 14 805-13
9. Grandbois M, Beyer M, Rief M, Clausen-Schauman H and Gaub H E 1999 How strong is a covalent bond? Science 283 1727-30
10. Kruger D, Fuchs H, Rousseau R, Marx D and Parrinello M 2002 Pulling monatomic gold wires with single molecules: an ab initio simulations Phys. Rev. Lett. 89 186402
11. Konpka M, Rousseau R, tich I and Marx D 2004 Detaching thiolates from copper and gold clusters: which bonds to break J. Am. Chem. Soc. 126 12103-11
12. Zhang W, Barbagallo R, Madden C, Roberts C J, Woolford A and Allen S 2005 Progressing single biomolecule force spectroscopy measurements for the screening of NDA binding agents Nanotechnology 16 2325-33
13. van Ruitenbeek J, Scheer E and Weber H B 2005 Contacting individual molecules using mechanically controllable break junctions Introducing Molecular Electronics (Springer Lecture Notes in Physics vol 680) (Berlin: Springer) pp253-74
14. Kenny S D, Horsfield A P and Fujitani H 2000 Transferable atomic-type orbital basis sets for solids Phys. Rev. B 62 48991
15. Hartwigsen C, Goedecker S and Hutter J 1998 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn Phys. Rev. B 58 3641-62
16. Wang G M, BelBruno J J, Kenny S D and Smith R 2004 Gold adatoms and dimers on relaxed graphite surfaces Phys. Rev. B 69 195412
17. Wang G M, BelBruno J J, Kenny S D and Smith R 2003 Interaction of silver adatoms and dimers with graphite surfaces Surf. Sci. 541 91
18. n(n ≤ 3-5) clusters on relaxed graphite surfaces Surf. Sci. 576 107-15
19. Horsfield A P, Kenny S D and Fujitani H 2001 Density-functional study of adsorption of Co on Si(100) Phys. Rev. B 64 245332
20. Goedecker S, Teter M and Hutter J 1996 Separable dual-space Gaussian pseudopotentials Phys. Rev. B 54 1703-10
21. Monkhorst J and Pack J D 1976 Special points for Brillouin-zone integrations Phys. Rev. B 13 5188
22. Hoover W G 1985 Canonical dynamics: equilibrium phase-space distributions Phys. Rev. A 31 1695-7
23. Wang G M and BelBruno J J 2006 in preparation