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AM1* parameters for gold

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Abstract

We report the parameterisation of AM1* for gold. The basis set for gold contains one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Br, Zr, Mo, I and Au. The performance and typical errors of AM1* for gold are discussed.

AM1* (upper row) and PM6 (lower row) optimised structures of neutral gold clusters with four to nine atoms

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References

  1. Winget P, Horn AHC, Selçuki C, Martin B, Clark T (2003) J Mol Model 9:408–414

    Article  CAS  Google Scholar 

  2. Winget P, Clark T (2005) J Mol Model 11:439–456

    Article  CAS  Google Scholar 

  3. Kayi H, Clark T (2007) J Mol Model 13:965–979

    Article  CAS  Google Scholar 

  4. Kayi H, Clark T (2009) J Mol Model 15:295–308

    Article  CAS  Google Scholar 

  5. Kayi H, Clark T (2009) J Mol Model 15:1253–1269

    Article  Google Scholar 

  6. Kayi H, Clark T (2009) J Mol Model 15: in press (online first, doi:10.1007/s00894-009-0503-4)

  7. Kayi H, Clark T (2009) J Mol Model 15: in press (online first, doi:10.1007/s00894-009-0614-y)

  8. Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107:3902–3909

    Article  CAS  Google Scholar 

  9. Voityuk AA, Rösch N (2000) J Phys Chem A 104:4089–4094

    Article  CAS  Google Scholar 

  10. Dewar MJS, Thiel W (1977) J Am Chem Soc 99(15):4899–4907

    Article  CAS  Google Scholar 

  11. Thiel W (1998) In: PvR S, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR (eds) Encyclopedia of computational chemistry. Wiley, Chichester, p 1599

    Google Scholar 

  12. Stewart JJP (1989) J Comp Chem 10:209–220

    Article  CAS  Google Scholar 

  13. Stewart JJP (1989) J Comp Chem 10:221–264

    Article  CAS  Google Scholar 

  14. Stewart JJP (1998) In: PvR S, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR (eds) Encyclopedia of computational chemistry. Wiley, Chichester, p 2080

    Google Scholar 

  15. Daniel MC, Astruc D (2004) Chem Rev 104:293–346

    Article  CAS  Google Scholar 

  16. Shubina TE, Hartnig C, Koper MTM (2004) Phys Chem Chem Phys 6:4215–4221

    Article  CAS  Google Scholar 

  17. Winget P, Clark T (2004) J Comp Chem 25:725–733

    Article  CAS  Google Scholar 

  18. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03. Gaussian, Wallingford, CT

    Google Scholar 

  19. Dunning TH Jr, Hay PJ (1976) In: Schaefer HF III (ed) Modern theoretical chemistry, vol 3. Plenum, New York, pp 1–28

    Google Scholar 

  20. Hay PJ, Wadt WR (1985) J Chem Phys 82(1):270–283

    Article  CAS  Google Scholar 

  21. Hay PJ, Wadt WR (1985) J Chem Phys 82(1):284–298

    Article  Google Scholar 

  22. Hay PJ, Wadt WR (1985) J Chem Phys 82(1):299–310

    Article  CAS  Google Scholar 

  23. Frisch MJ, Pople JA, Binkley JS (1984) J Chem Phys 80:3265–3269

    Article  CAS  Google Scholar 

  24. Becke AD (1988) Phys Rev A 38:3098

    Article  CAS  Google Scholar 

  25. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785

    Article  CAS  Google Scholar 

  26. Becke AD (1993) J Chem Phys 98:5648–5652

    Article  CAS  Google Scholar 

  27. NIST Chemistry WebBook, NIST Standard Reference Database Number 69, (http://webbook.nist.gov/), Linstrom P, Mallard W, National Institute of Standards and Technology: Gaithersburg MD, 20899, 2003

  28. Stewart JJP, http://openmopac.net/files.html

  29. Cambridge Structural Database, Version 5.28 (2007) Cambridge Crystallographic Data Centre, Cambridge, UK

  30. Clark T, Alex A, Beck B, Chandrasekhar J, Gedeck P, Horn AHC, Hutter M, Martin B, Rauhut G, Sauer W, Schindler T, Steinke T (2008) Computer-Chemie-Centrum. Universität Erlangen-Nürnberg, Erlangen

    Google Scholar 

  31. Stewart JJP (2007) MOPAC2007, Stewart Computational Chemistry, Colorado Springs, CO, http://OpenMOPAC.net

  32. Stewart JJP (2007) J Mol Model 13:1173–1213

    Article  CAS  Google Scholar 

  33. Häkkinen H, Landman U (2000) Phys Rev B62:R2287–R2290

    Google Scholar 

  34. Gruene P, Rayner DM, Redlich B, Meer AFG, Lyon JT, Meijer G, Fielicke A (2008) Science 321:674–676

    Article  CAS  Google Scholar 

  35. Wang J, Wang G, Zhao J (2002) Phys Rev B66:0354181–0354186

    Google Scholar 

  36. Botana J, Pereiro M, Baldomir D, Arias JE (2009) Theor Chem Account 122:297–304

    Article  CAS  Google Scholar 

  37. St-Amant A, Salahub DR (1990) Chem Phys Lett 169:387–392

    Article  CAS  Google Scholar 

  38. Olson RM, Gordon MS (2007) J Chem Phys 126:2143101–2143106

    Article  Google Scholar 

  39. Møller C, Plesset MS (1934) Phys Rev 46:618–622

    Article  Google Scholar 

  40. Purvis GD, Bartlett RJ (1982) J Chem Phys 76:1910–1918

    Article  CAS  Google Scholar 

Download references

Acknowledgements

This paper is dedicated to Professor Tim Clark on the occasion of his 60th birthday. I would like to thank him for his endless support, patience and for always encouraging me. I also thank the Deutsche Forschungsgemeinschaft for financial support [by an individual grant (Cl85/17-1) and as part of GK312 “Homogeneous and Heterogeneous Electron Transfer” and SFB583 “Redox-Active Metal Complexes: Control of Reactivity via Molecular Architecture”].

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Authors and Affiliations

  1. Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany

    Hakan Kayi

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  1. Hakan Kayi
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Correspondence to Hakan Kayi.

Additional information

Dedicated to Professor Tim Clark on the occasion of his 60th birthday.

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Supplementary material

The values and the sources of the parameterisation data (DOC 245 kb)

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Kayi, H. AM1* parameters for gold. J Mol Model 16, 1029–1038 (2010). https://doi.org/10.1007/s00894-009-0613-z

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