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通过第一性原理模拟研究不同化学基团的浓度和吸附位点对石墨烯的影响。

The influence of the concentration and adsorption sites of different chemical groups on graphene through first principles simulations.

作者信息

Tonel M Z, Lara I V, Zanella I, Fagan S B

机构信息

Centro Universitário Franciscano, ZIP 97010-032, Santa Maria, RS, Brazil.

出版信息

Phys Chem Chem Phys. 2017 Oct 18;19(40):27374-27383. doi: 10.1039/c7cp05549h.


DOI:10.1039/c7cp05549h
PMID:28972620
Abstract

Carbon nanomaterials are one of the most promising nanostructures for adsorption of chemical species due to their high superficial area and possible interesting applications. A systematic study of chemical groups attached on graphene surfaces is necessary in order to evaluate the influence of the type and number of functionalizations on the resulting properties of a derived system. In this work, first principles simulations were used to evaluate the physical effects of different concentrations of chemical groups -COOH, -COH, -OH, -O- or -NH adsorbed on the graphene surface. The functionalizations occur from one up to three chemical groups and either in the same or different carbon rings. It is observed that significant changes occur in the adsorption and electronic properties due to the hybridization and symmetry points of interaction of the chemical groups. Then, the results indicate that it is possible to control the properties of the desired system through the type, concentration and binding site of the functional groups attached to the graphene monolayer.

摘要

碳纳米材料因其高表面积和可能有趣的应用,是用于吸附化学物质的最有前途的纳米结构之一。为了评估官能化的类型和数量对衍生系统最终性质的影响,对附着在石墨烯表面的化学基团进行系统研究是必要的。在这项工作中,采用第一性原理模拟来评估不同浓度的化学基团-COOH、-COH、-OH、-O-或-NH吸附在石墨烯表面的物理效应。官能化发生在一个到三个化学基团,且在相同或不同的碳环中。观察到由于化学基团相互作用的杂化和对称点,吸附和电子性质发生了显著变化。然后,结果表明,通过附着在石墨烯单层上的官能团的类型、浓度和结合位点,可以控制所需系统的性质。

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