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Interaction of a Ti-doped semi-fullerene (TiC30) with molecules of CO and CO2

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Abstract

Using density functional theory (DFT) and molecular dynamics (MD), we studied the interaction of a titanium atom with a half of a C60 fullerene (i.e., C30), formed from the corannulene structure with a pentagonal base. We considered atmospheric pressure and 300 K. We found that the most stable adsorption of the titanium atom on C30 occurs in the concave surface of the molecule. Afterward, we investigated the interaction of the system C30-titanium with carbon monoxide and carbon dioxide molecules, respectively. We found that each of these molecules is chemisorbed, with no dissociation. The value of the adsorption energy for the carbon monoxide molecule varies from −0.897 to −1.673 eV, and for the carbon dioxide molecule, it is between −1.065 and −1.274 eV. These values depend on the initial orientation of these molecules with respect to TiC30.

The TiC30 system chemisorbs CO or CO2ᅟwith no dissociation at atmospheric pressure and 300K

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Acknowledgments

The authors wish to thank Dirección General de Asuntos del Personal Académico de la Universidad Nacional Autónoma de México for the partial financial support by Grant IN-106514 and UNAM super-computing center for the technical assistance.

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Authors and Affiliations

  1. Instituto de Física Universidad Nacional Autónoma de México, Apartado Postal 20-364, Código Postal. 01000, México D. F., Mexico

    M. Canales & L. F. Magana

  2. Tecnológico de Monterrey Campus Ciudad de México, Calle del Puente 22, Código Postal 14380, México D. F., Mexico

    J. M. Ramírez-de-Arellano

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  1. M. Canales
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  2. J. M. Ramírez-de-Arellano
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  3. L. F. Magana
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Correspondence to L. F. Magana.

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Canales, M., Ramírez-de-Arellano, J.M. & Magana, L.F. Interaction of a Ti-doped semi-fullerene (TiC30) with molecules of CO and CO2 . J Mol Model 22, 223 (2016). https://doi.org/10.1007/s00894-016-3086-x

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  • DOI: https://doi.org/10.1007/s00894-016-3086-x

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