caa a22 4500 605513058 CHVBK 20210128100658.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2768-0 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2768-0 Non-covalent functionalization of hexagonal boron nitride nanosheets with guanine [Elektronische Daten] [E. Anota, Y. Tlapale, M. Villanueva, J. Márquez] Density functional theory (DFT) calculations were performed to analyze changes in the structural and electronic properties generated by the interaction of a single nucleobase group (guanine) with the surface of boron nitride nanosheets with hexagonal symmetry (hBNNs). Nanosheets in two contexts were tested: pristine sheets and with point defects (doped with carbon atoms). The criterion of energy minimum was used to find the ground state of the nine possible isomers generated by the hBNNs―guanine interaction. The phenomenon of physisorption is known to occur at values less than 1.0eV; the adsorption energy results revealed that the preferential geometry was a parallel arrangement between the two partners, with van der Waals-type bonds generated for the hBNNs doped with two carbon atoms. This was the only energetically stable configuration, thus revealing a vibrational mode rather than imaginaries. Furthermore, the hBNNs/C-guanine system has a low value for work function, and therefore could be used in health applications such drug transport and delivery. The increased polarity values suggest that these nanosheets could be solubilized in common solvents used in experimental processes. Springer-Verlag Berlin Heidelberg, 2015 Guanine nationallicence hBNNs nationallicence Work function nationallicence DFT theory nationallicence Anota E. Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, 72570, Puebla, Mexico aut Tlapale Y. Plantel Golfo Centro, Centro Universitario Interamericano, 15 Pte, 1108, Col. Santiago, Puebla, Mexico aut Villanueva M. Facultad de Ingeniería, Benemérita Universidad Autónoma de Puebla, Apdo. Postal J-39, 72570, Puebla, Pue, Mexico aut Márquez J. Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, 72570, Puebla, Mexico aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-6 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2768-0 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2768-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Anota E. Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, 72570, Puebla, Mexico aut NATIONALLICENCE 700 1- Tlapale Y. Plantel Golfo Centro, Centro Universitario Interamericano, 15 Pte, 1108, Col. Santiago, Puebla, Mexico aut NATIONALLICENCE 700 1- Villanueva M. Facultad de Ingeniería, Benemérita Universidad Autónoma de Puebla, Apdo. Postal J-39, 72570, Puebla, Pue, Mexico aut NATIONALLICENCE 700 1- Márquez J. Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, 72570, Puebla, Mexico aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-6 1610-2940 21:8<1 2015 21 894