Ab-initio calculations of the gold-sulfur interaction for alkanethiol monolayers

Synthetic Metals

Volumn 84, Issue 1-3, 1997, Pages 317-318

  Beardmore, K M ^a   Kress, J D ^a   Bishop, A R ^a   Gronbech Jensen N ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

Ab initio quantum chemical methods and calculations; Computer simulations; Density functional calculations; Models of surface and interface chemistry and physics; Molecular dynamics, lattice dynamics; Self assembly using surface chemistry

Indexed keywords

ABSORPTION; COMPUTER SIMULATION; GOLD; INTERFACES (MATERIALS); LATTICE VIBRATIONS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; SULFUR; SURFACE STRUCTURE;

GOLD SULFUR CARBON HEAD GROUP ENERGETICS; GRADIENT CORRECTED DENSITY FUNCTIONAL THEORY;

MONOLAYERS;

EID: 0030686842     PISSN: 03796779     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0379-6779(97)80764-3     Document Type: Article

References (9)

1. A. Ulman, Chem. Rev., 97 (1996) 1533, and references contained therein.
2. See, for example; W. Mar and M.L. Klein, Langmuir., 10 (1994) 188.
3. P. Fenter, A. Eberhardt and P. Eisenberger, Science, 266 (1994) 1216.
4. M.S. Yeganeh, S.M. Dougal, R.S. Polizzotti and P. Rabinowitz, Phys. Rev. Lett., 74 (1995) 1811.
5. J.J. Gerdy and W.A. Goodard, III, J. Am. Chem. Soc., 118 (1996) 3233.
6. Gaussian 94, Revision D.3, M.J. Frisch et al., Gaussian Inc., Pittsburg, PA, 1995.
7. P.J. Hay and W.R. Wadt, J. Chem. Phys., 82 (1985) 270.
8. G.E. Poirier and E.D. Pylant, Science, 272 (1996) 1145.
9. H. Sellers, A. Ulman, Y. Shnidman and J.E. Eilers, J. Am. Chem. Soc., 115 (1993) 9389.