Non-covalent functionalization of hexagonal boron nitride nanosheets with guanine
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2768-0 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2768-0 | ||
| 245 | 0 | 0 | |a Non-covalent functionalization of hexagonal boron nitride nanosheets with guanine |h [Elektronische Daten] |c [E. Anota, Y. Tlapale, M. Villanueva, J. Márquez] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Guanine |2 nationallicence | |
| 690 | 7 | |a hBNNs |2 nationallicence | |
| 690 | 7 | |a Work function |2 nationallicence | |
| 690 | 7 | |a DFT theory |2 nationallicence | |
| 700 | 1 | |a Anota |D E. |u Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, 72570, Puebla, Mexico |4 aut | |
| 700 | 1 | |a Tlapale |D Y. |u Plantel Golfo Centro, Centro Universitario Interamericano, 15 Pte, 1108, Col. Santiago, Puebla, Mexico |4 aut | |
| 700 | 1 | |a Villanueva |D M. |u Facultad de Ingeniería, Benemérita Universidad Autónoma de Puebla, Apdo. Postal J-39, 72570, Puebla, Pue, Mexico |4 aut | |
| 700 | 1 | |a Márquez |D J. |u Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, 72570, Puebla, Mexico |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-6 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2768-0 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2768-0 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Anota |D E. |u Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, 72570, Puebla, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tlapale |D Y. |u Plantel Golfo Centro, Centro Universitario Interamericano, 15 Pte, 1108, Col. Santiago, Puebla, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Villanueva |D M. |u Facultad de Ingeniería, Benemérita Universidad Autónoma de Puebla, Apdo. Postal J-39, 72570, Puebla, Pue, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Márquez |D J. |u Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, 72570, Puebla, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-6 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | ||