Theoretical Investigation on the Adsorption of DNA Bases on B-doped SWCNT Surface
Received date: 2014-10-21
Online published: 2015-01-12
Supported by
Project supported by the Foundation of Sichuan Province (No. 2014JY0099) and Department of Education of Sichuan Province(Nos. 13ZA0150, 14ZB0028).
A comparative study was conducted to assess the adsorption and characteristics of the four types of DNA bases, A, T, C, and G, on pristine and B-doped SWCNTs by density functional theory calculations with LDA (PWC) method. The configurations of the best sites, the adsorption energies in the best sites and the electronic structures of stable adsorption models, including DOS, PDOS, electron density map, mulliken charge properties of DNA bases and B atom before and after adsorption on pristine and B-doped SWCNTs have been investigated. And the frontier orbital energy gap and charge transfer of DNA bases adsorption on pristine and B-doped SWCNTs have been also investigated. The results indicated that the best adsorption site of DNA base adsorption on pristine and B-doped SWCNTs was on the top of carbon and B atoms. The bases A, G were adsorbed on pure SWCNT by weak interaction, the bases T, C were adsorbed on pure SWCNT by strong chemical interaction. The bases A, T, C, G were adsorbed on B-doped SWCNT by chemical interaction. After B doping, the structure of the SWCNT was not distorted, however, the local electronic structure was modified. The frontier orbital energy gap of SWCNT could be effectively reduced by B doping. Moreover, the electronic reactivity with the DNA bases of SWCNT were enhanced by B doping. The DNA bases on the surface of B-doped SWCNT could be modified by Chemical adsorption. This method for the modification of DNA bases on B-doped SWCNT surface has great potential for the construction of DNA biosensors of biorecognition interfaces.
Key words： SWCNT; B-Doping; DNA biosensors; surface modification; density functional theory
Li Laicai , Zhang Ming , Mao Shuang , Yang Chun , Tian Anmin . Theoretical Investigation on the Adsorption of DNA Bases on B-doped SWCNT Surface[J]. Acta Chimica Sinica, 2015 , 73(2) : 143 -150 . DOI: 10.6023/A14100729
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