Hostname: page-component-745bb68f8f-s22k5 Total loading time: 0 Render date: 2025-01-28T10:09:30.843Z Has data issue: false hasContentIssue false
  • English
  • Français

Theoretical Study of Alkanedithiolated Gold Clusters

Published online by Cambridge University Press:  31 January 2012

J. M. Cabrera-Trujillo  and
R. Jiménez-Cataño
J. M. Cabrera-Trujillo*
Affiliation:
Facultad de Ciencias, Universidad Autónoma de San Luis Potosí, 78000 San Luis Potosí, S.L.P. Mexico.
R. Jiménez-Cataño*
Affiliation:
Facultad de Ciencias Químicas, Universidad Autónoma de San Luis Potosí, 78000 San Luis Potosí, S.L.P. Mexico.
*
*E-mail: cabrera@fc.uaslp.mx; jimenezr@uaslp.mx
*E-mail: cabrera@fc.uaslp.mx; jimenezr@uaslp.mx
Get access

Abstract

A reactive molecular dynamics simulation study on the structure, energetics, and chemistry of alkanethiolated gold cluster is presented. Through very recent reactive molecular dynamics force-fields developed by Järvi et al. [1], chemical reactions of alkanedithiolates and star-like shape gold nanoparticles are studied throughout octanedithiolates and stellated cuboctahedral gold clusters models [2] at room temperature. Structure, energetics, reactants, and some products of the reactions are preliminarily analyzed up to 25 ps. In general, preliminary results of this work are in agreement with those reported in the review by Love et al. [3].

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1371: Symposium S1 – Nanostructured Materials and Nanotechnology , 2012 , imrc11-1371-s1-p005
Copyright
Copyright © Materials Research Society 2012

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Järvi, T.T., van Duin, A.C.T., Nordlund, K, and Goddard, W.A., J. Phys. Chem. A 115, 10315–10322 (2011).Google Scholar
2. Cabrera-Trujillo, J. M., Montejano-Carrizales, J. M., Rodríguez-López, J. L., Zhang, W., Velázquez-Salazar, J. J., and José-Yacamán, M., J. Phys. Chem. C 114, 21051–21060 (2010).Google Scholar
3. Love, C., Estroff, L., Kriebel, J., Nuzzo, R., and Whitesides, G., Chem. Rev. 105, 1103–1170 (2005).Google Scholar
4. Ulman, A., Chem. Rev. 96, 1533–1554 (1996).Google Scholar
5. Aldrich, Sigma, www.sigmaaldrich.com.Google Scholar
6. Templeton, A. C., Hostetler, M. J., Kraft, C. T., and Murray, R. W., J. Am. Chem. Soc. 120, 1906–1911 (1998).Google Scholar
7. Jadzinsky, P. D., Calero, G., Ackerson, C. J., Bushnell, D. A., and Kornberg, R. D., Science 318, 430–433 (2007).Google Scholar
8. José-Yacaman, M., Private comm.Google Scholar
9. Burt, J. L., Elechiguerra, , Reyes-Gasga, J., Montejano-Carrizales, J. M., and Jose-Yacaman, M., J. Crys. Growth 285, 681–691 (2005).Google Scholar
10. van Duin, A. C. T.. ReaxFF User Manual. Beckman Institute (139-74) California Intitute of Technology, Pasadena, CA 91125 USA, December 2002.Google Scholar
11. See Ref. 1, and references 19–21 therein. Google Scholar
12. van Duin, A. C. T., Dasgupta, S., Lorant, F., and Goddard, W. A. III, J. Phys. Chem. A 105, 9396–9409 (2001).Google Scholar
13. MOPAC 2009, http://openmopac.net/MOPAC2009.html.Google Scholar
14. Nichols, J., Taylor, H., Schmidt, P., and Simons, J., J. Chem. Phys. 92, 340–346 (1990).Google Scholar
15. Watowich, S. J., Meyer, E. S., Hagstrom, R., and Josephs, R., J. Comp. Chem. 9, 650–661 (1988).Google Scholar
16. Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., DiNola, A., and Haak, J. R., J. Chem. Phys. 81, 3684 (1984).Google Scholar
17. See Ref. 3, section 3.3 and references therein. Google Scholar
18. Jeon, Byouggseon, Kress, Joel D., and Gronbech-Jensen, Niels, Phys. Rev. B 76, 155120– (2007).Google Scholar