Insight into the interaction between DNA bases and defective graphenes: covalent or non-covalent.
Insight into the interaction between DNA bases and defective graphenes: covalent or non-covalent.
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深入了解DNA碱基与缺陷石墨烯之间的相互作用：共价或非共价。
DOI：
10.1016/j.jmgm.2013.10.007
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发表时间：
2014-02
影响因子：
2.9
通讯作者：
Wang, Yixuan
中科院分区：
文献类型：
--
作者：
Xu, Zhenfeng;Meher, Biswa Ranjan;Eustache, Darnashley;Wang, Yixuan
虽然一些金属团簇和分子与缺陷石墨烯的结合比与原始石墨烯的结合更明显，表现出对缺陷石墨烯的化学吸附，但目前的研究表明，DNA碱在单缺陷石墨烯和双缺位石墨烯上的吸附与原始石墨烯没有太大区别，仍然主要是由非共价相互作用驱动的。在本研究中，用杂化GGA密度泛函理论(DFT)M06-2X/6-31G*对碱基、腺嘌呤(A)、胞嘧啶(C)、鸟嘌呤(G)和胸腺嘧啶(T)在原始石墨烯和缺陷石墨烯上的吸附进行了全面优化，然后用M06-2X和B97-D/6-311++G**对吸附能进行了修正。对于原始的、单一的和空位的缺陷石墨烯，石墨烯分别被建模为C72H24、C71H24和C70H24的纳米团簇，并补充了一些较大的缺陷石墨烯。结果表明，在三种吸附体系中，鸟嘌呤具有最大的吸附能，其吸附强度大小顺序为G>；A>；T>；C，G>；T>；A>；C；此外，DNA碱基与原始石墨烯的结合能比与双缺位缺陷石墨烯的结合能小，但比单缺位石墨烯与鸟嘌呤和腺嘌呤的结合能大，而单缺位石墨烯与胸腺嘧啶和胞嘧啶的结合能明显大于原始石墨烯。
Although some metal clusters and molecules were found to more significantly bind to defective graphenes than to pristine graphenes, exhibiting chemisorptions on defective graphenes, the present investigation shows that the adsorption of DNA bases on mono- and di-vacant defective graphenes does not show much difference from that on pristine graphene, and is still dominantly driven by noncovalent interactions. In the present study the adsorptions of the nucleobases, adenine (A), cytosine (C), guanine, (G), and thymine (T) on pristine and defective graphenes, are fully optimized using a hybrid-meta GGA density functional theory (DFT), M06-2X/6-31G*, and the adsorption energies are then refined with both M06-2X and B97-D/6-311++G**. Graphene is modeled as nano-clusters of C72H24, C71H24, and C70H24 for pristine, mono- and divacant defective graphenes, respectively, supplemented by a few larger ones. The result shows that guanine has the maximum adsorption energy in all of the three adsorption systems; and the sequence of the adsorption strength is G>A>T>C on the pristine and di-vacant graphene and G>T>A>C on the mono-vacant graphene. In addition, the binding energies of the DNA bases with the pristine graphene are less than the corresponding ones with di-vacant defective graphene; however, they are greater than those of mono-vacant graphene with guanine and adenine, while it is dramatic that the binding energies of mono-vacant graphene with thymine and cytosine appear larger than those of pristine graphene.
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影响因子：
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