CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
Unexpectedly strong anion-p interactions on the graphene flakes
Shi, GS(石国升); Ding, YH; Fang, HP(方海平)
2012
Source PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN0192-8651
Volume33Issue:14
AbstractInteractions of anions with simple aromatic compounds have received growing attention due to their relevancy in various fields. Yet, the anionp interactions are generally very weak, for example, there is no favorable anionp interaction for the halide anion F- on the simplest benzene surface unless the H-atoms are substituted by the highly negatively charged F. In this article, we report a type of particularly strong anionp interactions by investigating the adsorptions of three halide anions, that is, F-, Cl-, and Br-, on the hydrogenated-graphene flake using the density functional theory. The anionp interactions on the graphene flake are shown to be unexpectedly strong compared to those on simple aromatic compounds, for example, the F--adsorption energy is as large as 17.5 kcal/mol on a graphene flake (C84H24) and 23.5 kcal/mol in the periodic boundary condition model calculations on a graphene flake C113 (the supercell containing a F- ion and 113 carbon atoms). The unexpectedly large adsorption energies of the halide anions on the graphene flake are ascribed to the effective donoracceptor interactions between the halide anions and the graphene flake. These findings on the presence of very strong anionp interactions between halide ions and the graphene flake, which are disclosed for the first time, are hoped to strengthen scientific understanding of the chemical and physical characteristics of the graphene in an electrolyte solution. These favorable interactions of anions with electron-deficient graphene flakes may be applicable to the design of a new family of neutral anion receptors and detectors. (c) 2012 Wiley Periodicals, Inc.
Language英语
Funding Project应物所项目组
WOS IDWOS:000302939600004
Citation statistics
Cited Times:53[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/13335
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
GB/T 7714
Shi, GS,Ding, YH,Fang, HP. Unexpectedly strong anion-p interactions on the graphene flakes[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2012,33(14).
APA Shi, GS,Ding, YH,&Fang, HP.(2012).Unexpectedly strong anion-p interactions on the graphene flakes.JOURNAL OF COMPUTATIONAL CHEMISTRY,33(14).
MLA Shi, GS,et al."Unexpectedly strong anion-p interactions on the graphene flakes".JOURNAL OF COMPUTATIONAL CHEMISTRY 33.14(2012).
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