학술논문
Ab Initio Study of TEPA Adsorption on Pristine, Al and Si Doped Carbon and Boron Nitride Nanotubes.
Document Type
Article
Author
Source
Subject
*NANOTUBES
*BORON nitride
*ADSORPTION (Chemistry)
*DENSITY functional theory
*CARBON nanotubes
*DRUG absorption
*BAND gaps
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Language
ISSN
1574-1443
Abstract
The present first principles study entails the adsorption behavior of N, Nʹ, Nʺ-triethylenephosphoramide (TEPA) drug over the pristine, Si- and Al-doped (5, 5) armchair single-wall carbon and boron-nitride nanotubes (SWCNTs and SWBNNTs). Density functional theory (DFT) calculations were done via the B3LYP and M06-2X methods with the standard 6-31G** basis set. The results show that the adsorption of TEPA drug molecule occurred physically on pristine CNT and BNNT and chemically on Al- and Si-doped CNTs and BNNTs. Although Si- and Al-doped CNTs and Al-doped BNNT provide stronger adsorption, the change in the energy gap of the Si-doped BNNT was more pronounced. The lipophilicity calculations indicated that the pure, Si- and Al-doped BNNTs are better candidates for increasing the efficiency of TEPA drug. It has been predicted that the Si-doped BNNT may be a promising drug delivery agent. [ABSTRACT FROM AUTHOR]