ADSORPTION BEHAVIOR OF CO AND C2H2 ON THE GRAPHITE BASAL SURFACE: A QUANTUM CHEMISTRY STUDY
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 M?ller-Plesset ab initio methods. Then, we have considered the effects of interaction energies on the CΞ?O and CΞ?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.
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2013. 54, 5 UDC 541.6:548.737 ADSORPTION BEHAVIOR OF CO AND C2H2 ON THE GRAPHITE BASAL SURFACE: A QUANTUM CHEMISTRY STUDY T. Hosseinnejad1, R. Abdullah Mirzaei2, F. Nazari2, M.H. Karimi-Jafari3 1Department of Chemistry, Faculty of Science, Alzahra University, Vanak, Tehran, Iran 2 E-mail: tayebeh.hosseinnejad@alzahra.ac.ir 3Department of Chemistry, Faculty of Science, Shahid Rajaee Teacher Training University, Tehran, Iran Institute of Biochemistry and Biophysics, University of Tehran, Iran Received April, 9, 2012 Revised — July, 29, 2012 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 CģO and CģC 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. <...> Keywords: graphite basal surface, carbon monoxide, acetylene, physical interaction energy, quantum chemical calculations. <...> In this technique, carbon monoxide and acetylene are widely used as appropriate substrates. <...> In the case of CO on the graphene surface, the adsorption energy and the distance between CO and a graphene sheet in basal and doped models have been calculated to be around –0.15 eV and 3 Е respectively. <...> In this research, we have mainly focused on the theoretical effective cluster model of a basal graphite layer and its growth via the pyrolysis reaction of CO and C2H2 from the structural and energetic viewpoints. <...> In this respect, we calculated the physical interaction potential energies at several orientations of CO and C2H2 molecules with respect to the basal graphite surface via the semiempirical and M <...>
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