Adsorption of sodium ions and hydrated sodium ions on a hydrophobic graphite surface via cation-$\pi$ interactions

doi:10.1088/1674-1056/20/6/068101

Abstract Using density functional theory computation, we show that sodium ions and hydrated sodium ions can be strongly adsorbed onto a hydrophobic graphite surface via cation-$\pi$ interactions. The key to this cation-π interaction is the coupling of the delocalized $\pi$ states of graphite and the empty orbitals of sodium ions. This finding implies that the property of the graphite surface is extremely dependent on the existence of the ions on the surface, suggesting that the hydrophobic property of the graphite surface may be affected by the existence of the sodium ions.

Keywords: graphite sodium ion and hydrated sodium ion cation-$\pi$ interaction density functional theory

Received: 24 August 2010
Revised: 13 October 2010
Accepted manuscript online:

PACS:	81.05.uf	(Graphite)
	81.15.Hi	(Molecular, atomic, ion, and chemical beam epitaxy)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10674146 and 10825520), the National Basic Research Program of China (Grant No. 2007CB936000), and the Knowledge Innovation Program of the Chinese Academy of Sciences.

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Shi Guo-Sheng(石国升), Wang Zhi-Gang(王志刚), Zhao Ji-Jun(赵纪军), Hu Jun(胡钧), and Fang Hai-Ping(方海平) Adsorption of sodium ions and hydrated sodium ions on a hydrophobic graphite surface via cation-$\pi$ interactions 2011 Chin. Phys. B 20 068101

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Adsorption of sodium ions and hydrated sodium ions on a hydrophobic graphite surface via cation-$\pi$ interactions

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