Anion⋯π interaction in oxoanion-graphene complex using coronene as model system: A DFT study
作者： Bapan Saha , Pradip Kr. Bhattacharyya
DOI: 10.1016/J.COMPTC.2018.12.005
关键词:
摘要: Abstract Adsorption of NO3−, PO43− and ClO4− ions on graphene doped (B, Al, N, P, Si, BN 3BN) has been studied using density functional theory considering coronene as model system. The considered oxoanions adsorb preferably coronene, validating the key role nature dopant stability complexes. is fairly strong in gas phase presence solvent decreases complexes depending dielectrics. Results confirm physisorption (anion⋯π interaction) un-doped/BN/3BN-doped while chemisorptions same B/Al/P/Si coronene. complexation exothermic spontaneous most cases. Moreover, spectral analysis showed significant variation electronic properties un-doped/doped upon complexation.
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