Abstract
The adsorption of CO and C2H2 molecules on the perfect basal surface of graphite is investigated by adopting cluster models in conjunction with quantum chemical calculations. The noncovalent interaction potential energy curves for three different orientations of CO and C2H2 molecules with respect to the inert basal plane of graphite are calculated via semi-empirical and Möller-Plesset ab initio methods. Then, we have considered the effects of interaction energies on the C≡O and C≡C bond lengths by performing the partial geometry optimization procedure on the CO-graphite and C2H2-graphite systems in various intermolecular distances. The computational analysis of all physical noncovalent potential energy curves reveals that the relative configurations in which CO and C2H2 molecules approach the graphite sheet from out of the plane have stronger interaction energy and so is more favorable from the energetic viewpoint. This means that the graphite layer prefers to increase its thickness via the chemical vapor deposition of CO and C2H2 on the graphite.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Q. Li, H. Yan, J. Zhang, et al., Carbon, 130, 829–835 (2004).
H. Westberg, M. Boman, A. S. Norekrans, et al., Thin Solid Films, 215, 126–133 (1992).
J. Antes, Z. Hu, W. Zhang, et al., Carbon, 37, 2031–2039 (1999).
W. Z. Li, S. S. Xie, L. X. Qian, et al., Science, 74, 1701–1703 (1996).
A. Kuc, T. Heine, and G. Seifert, Phys. Rev., B81, 085430–085437 (2010).
R. Podeszwa, J. Chem. Phys., 132, 044704–044802 (2010).
K. M. Hock, J. C. Barnard, R. E. Palmer, et al., Phys. Rev. Lett., 71, 641–644 (1993).
C. Janiak, R. Hoffmann, P. Sjovall, et al., Langmuir, 9, 3427–3440 (1993).
F. Jensen, Introduction to Computational Chemistry, Wiley VCH, Chichester, UK (1999).
N. Chen and R. T. Yang, Carbon, 36, 1061–1070 (1998).
N. Chen and R. T. Yang, J. Phys. Chem. A, 102, 6348–6356 (1998).
A. L. Bennett, B. McCarroll, and R. P. Messmer, Phys. Rev. B, 3, 1397–1406 (1971).
M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, et al., J. Am. Chem. Soc., 107, 3902–3909 (1985).
J. J. P. Stewart, J. Comput. Chem., 10, 221–264 (1989).
J. J. P. Stewart, J. Comput. Chem., 10, 209–220 (1989).
J. J. P. Stewart, J. Mol. Model., 13, 1173–1213 (2007).
M. H. Gordon and J. A. Pople, Chem. Phys. Lett., 153, 503–506 (1988).
W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257–2261 (1972).
T. Clark, J. Chandrasekhar, and P. v. R. Schleyer, J. Comp. Chem., 4, 294–301 (1983).
R. Krishnam, J. S. Binkley, R. Seeger, et al., J. Chem. Phys., 72, 650–654 (1980).
P. M. W. Gill, B. G. Johnson, J. A. Pople, et al., Chem. Phys. Lett., 197, 499–505 (1992).
A. A. Voityuk and N. Rosch, J. Phys. Chem. A, 104, 4089–4094 (2000).
W. Thiel and A. A. Voityuk, Theor. Chim. Acta, 81, 391–404 (1992).
W. Thiel and A. A. Voityuk, J. Phys. Chem., 100, 616–626 (1996).
S. F. Boys and F. Bernardi, Mol. Phys., 19, 553–566 (1970).
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem., 14, 1347–1363 (1993).
MOPAC2009, James J.P. Stewart, Stewart Computational Chemistry, Version 8.331M, Colorado springs, USA (2009).
S. C. Xu, S. Irle, D. G. Musaev, et al., J. Phys. Chem. A, 109, 9563–9572 (2005).
S. C. Xu, S. Irle, D. G. Musaev, et al., J. Phys. Chem. B, 110, 21135–21144 (2006).
T. Matsubara, F. Maseras, N. Koga, et al., J. Phys. Chem., 100, 2573–2580 (1996).
D. Porezag, T. Frauenheim, T. Koehler, et al., Phys. Rev. B, 51, 12947–12957 (1995).
M. Elstner, P. Hobza, T. Frauenheim, et al., J. Chem. Phys., 114, 5149–5155 (2001).
M. Nic, J. Jirat, and B. Kosata, Rice-Ramsperger-Kassel-Marcus (RRKM) Theory, Blackwell Scientific Publications, Oxford, UK (1997).
Y. H. Zhang, Y. B. Chen, K. G. Zhou, et al., Nanotechnology, 20, 185504–185512 (2009).
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785–789 (1988).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text Copyright © 2013 by T. Hosseinnejad, R. Abdullah Mirzaei, F. Nazari, M. H. Karimi-Jafari
The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 54, No. 5, pp. 812–818, September–October, 2013.
Rights and permissions
About this article
Cite this article
Hosseinnejad, T., Abdullah Mirzaei, R., Nazari, F. et al. Adsorption behavior of Co and C2H2 on the graphite basal surface: A quantum chemistry study. J Struct Chem 54, 850–856 (2013). https://doi.org/10.1134/S002247661305003X
Received:
Revised:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S002247661305003X