Ab Initio Study of TEPA Adsorption on Pristine, Al and Si Doped Carbon and Boron Nitride Nanotubes
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Ab Initio Study of TEPA Adsorption on Pristine, Al and Si Doped Carbon and Boron Nitride Nanotubes Mir Saleh Hoseininezhad‑Namin1,2 · Parinaz Pargolghasemi3 · Maryam Saadi3 · Mohammad Ramezani Taghartapeh4 · Nafiseh Abdolahi5 · Alireza Soltani5 · Andrew Ng Kay Lup6 Received: 25 February 2020 / Revised: 13 July 2020 / Accepted: 15 July 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
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. Keywords TEPA · BN/C nanotubes · Doping · Adsorption · DFT
1 Introduction Carbon nanotubes (CNTs) have drawn great interests among scientific and engineering communities because of their marvelous shape, high stability and excellent conductivity since their innovation in 1991 [1–5]. Their illustrious mechanical and electronic properties have introduced them * Nafiseh Abdolahi [email protected] * Alireza Soltani [email protected]; [email protected] 1
Biotechnology Research Center, Tabriz University of Medical Sciences, Tabriz, Iran
2
Students Research Committee, Tabriz University of Medical Sciences, Tabriz, Iran
3
Department of Chemistry, Payame Noor University (PNU), Tehran, Iran
4
Department of Chemistry and Biotechnology, Swinburne University of Technology, Hawthorn, VIC 3122, Australia
5
Golestan Rheumatology Research Center, Golestan University of Medical Science, Gorgan, Iran
6
Department of Chemical Engineering, Xiamen University Malaysia, Jalan Sunsuria, Bandar Sunsuria, Selangor Darul Ehsan, 43900 Sepang, Malaysia
as inspirational materials for recent applications such as fuel storage materials, energy capacitors and nanoelectronic devices [6, 7]. Low dispersion levels of carbon nanotube in polar liquids can be attributed to their hydrophobic-hydrophobic interactions which is a competitive task for their applications in nanoscale devices. For example, this special interaction of the CNTs is an important aspect for the significant increase in electrical and thermal conductivities of liquid suspensions and polymer composites. Many studies on the construction of functional carbon nanotube composites were achieved because of their extremely high Young’s modulus [8], fl
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