naa a22 4500 510733697 CHVBK 20180411083002.0 cr unu---uuuuu 180411e20131101xx s 000 0 eng 10.1007/s12039-013-0512-9 doi (NATIONALLICENCE)springer-10.1007/s12039-013-0512-9 Interaction of vitamins B3 and C and their radicals with (5, 0) single-walled boron nitride nanotube for use as biosensor or in drug delivery [Elektronische Daten] [DAVOOD FARMANZADEH, SAMEREH GHAZANFARY] Electronic properties of the covalent and noncovalent adsorption of single-walled boron nitride nanotube with vitamins B3 and C and their radicals are investigated through the density functional theory. Results show that noncovalent and covalent adsorption of vitamin B3 on BNNT could make these systems of interest for drug delivery purposes due to the possibility of easily detaching the pristine molecule from the BNNT surface. Noncovalent and covalent adsorption of vitamin C on BNNT result in modification of the electronic properties of BNNT, these results are extremely relevant in identifying the potential application of functionalized BNNT with vitamin C as nano-sensor. The present results are expected to provide useful guidance for the relevant experimental study. Graphical Abstract Based on the density functional theory, we have studied the covalent and noncovalent adsorption of vitamins B3 and C on (5, 0) BNNT. Results show that, BNNT can be used as material for delivery of the vitamin B3 and potential use as sensor for vitamin C and vitamin C radical. Indian Academy of Sciences, 2013 Vitamin C nationallicence vitamin B3 nationallicence density functional theory nationallicence boron nitride nanotube (BNNT) nationallicence FARMANZADEH DAVOOD Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, 47416-95447, Babolsar, I R, Iran aut GHAZANFARY SAMEREH Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, 47416-95447, Babolsar, I R, Iran aut Journal of Chemical Sciences Springer India 125/6(2013-11-01), 1595-1606 0974-3626 125:6<1595 2013 125 12039 https://doi.org/10.1007/s12039-013-0512-9 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0512-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- FARMANZADEH DAVOOD Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, 47416-95447, Babolsar, I R, Iran aut NATIONALLICENCE 700 1- GHAZANFARY SAMEREH Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, 47416-95447, Babolsar, I R, Iran aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer India 125/6(2013-11-01), 1595-1606 0974-3626 125:6<1595 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer