Sensing properties of pristine boron nitride nanostructures towards alkaloids: A first principles dispersion corrected study
Sensing properties of pristine boron nitride nanostructures towards alkaloids: A first principles dispersion corrected study
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DOI：
10.1016/j.apsusc.2018.01.249
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发表时间：
2018-05-31
影响因子：
6.7
通讯作者：
Jha, Prafulla K.
中科院分区：
文献类型：
--
作者：
Roondhe, Basant;Dabhi, Shweta D.;Jha, Prafulla K.
了解生物分子与纳米材料相互作用背后的基本物理机制，以便将它们实际用作生物纳米材料是非常重要的。在密度泛函理论的框架下，采用第一性原理计算方法研究了生物碱（咖啡因和尼古丁）在单壁氮化硼纳米管（BNNT）和氮化硼纳米管（BNNR）上的电子结构和结合性质，以确定它们对这些分子的过滤或传感的适用性.我们还使用了基于DFT-D2的包含货车范德华力（vdW）相互作用的GGA-PBE方案。对于长程货车范德华相互作用，通过在计算中引入色散修正，可以观察到准确度的提高。已经发现BNNT和BNNR与两种生物碱的结合能范围分别为-0.35至-0.76 eV和-0.45至-0.91 eV，其与结合距离一起显示这些分子与两种纳米结构的物理吸附结合。BN纳米结构和吸附的分子之间的电荷转移也进行了分析，通过使用Lowdin电荷分析。通过电子结构计算、态密度和量子电导，观察到两种纳米结构BNNT和BNNR对两种生物碱的敏感性。这两种生物碱与BNNR的结合较强。计算的性能的分析表明，考虑的物种（BNNT/BNNR）和生物碱之间的共价相互作用的情况下。该研究为设计基于氮化硼纳米结构的生物碱传感器提供了理论依据。(C)2018爱思唯尔B. V.保留所有权利。
To understand the underlying physics behind the interaction of biomolecules with the nanomaterials to use them practically as bio-nanomaterials is very crucial. A first principles calculation under the frame work of density functional theory is executed to investigate the electronic structures and binding properties of alkaloids (Caffeine and Nicotine) over single walled boron nitride nanotube (BNNT) and boron nitride nanoribbon (BNNR) to determine their suitability towards filtration or sensing of these molecules. We have also used GGA-PBE scheme with the inclusion of Van der Waals (vdW) interaction based on DFT-D2. Increase in the accuracy by incorporating the dispersion correction in the calculation is observed for the long range Van der Waals interaction. Binding energy range of BNNT and BNNR with both alkaloids have been found to be -0.35 to -0.76 eV and -0.45 to -0.91 eV respectively which together with the binding distance shows physisorption binding of these molecules to the both nanostructures. The transfer of charge between the BN nanostructures and the adsorbed molecule has also been analysed by using Lowdin charge analysis. The sensitivity of both nanostructures BNNT and BNNR towards both alkaloids is observed through electronic structure calculations, density of states and quantum conductance. The binding of both alkaloids with BNNR is stronger. The analysis of the calculated properties suggests absence of covalent interaction between the considered species (BNNT/BNNR) and alkaloids. The study may be useful in designing the boron nitride nanostructure based sensing device for alkaloids. (C) 2018 Elsevier B.V. All rights reserved.