Water Clusters on Graphitic Carbon Surfaces

Research output: Journal Publications and ReviewsRGC 62 - Review of books or of software (or similar publications/items)peer-review

2 Scopus Citations
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Detail(s)

Original languageEnglish
Pages (from-to)361-373
Journal / PublicationJournal of Cluster Science
Volume26
Issue number2
Online published14 Feb 2015
Publication statusPublished - Mar 2015

Abstract

In this review, we outline our computational efforts in understanding the interactions between water and various graphitic carbon surfaces based on quantum-mechanical level calculations. Among them, we have determined the geometry structures, electronic properties, and vibrational infrared and resonant Raman spectra of water clusters on graphene surface and single walled carbon nanotubes (SWCNTs). Specifically, we found that (1) the hexamer water cluster undergoes isomerization when interacting with a graphene surface, while the smaller water clusters maintain their cyclic or linear configurations, with little changes in their infrared peak positions and almost perfect graphene surfaces due to the physical adsorption of the water clusters; and (2) water molecules can form cylindrical crystalline structures, referred to as ice nanotubes, by hydrogen bonding under confinement within SWCNTs. Our computational results are expected to shed light on the graphene and SWCNTs studies and their applications in areas such as biology and materials science.

Research Area(s)

  • Graphitic surfaces, Nanoconfinement, Quantum-mechanical calculations, Vibrational infrared and resonant Raman spectra, Water cluster

Citation Format(s)

Water Clusters on Graphitic Carbon Surfaces. / Fan, Wen-Jie; Zhang, Rui-Qin.
In: Journal of Cluster Science, Vol. 26, No. 2, 03.2015, p. 361-373.

Research output: Journal Publications and ReviewsRGC 62 - Review of books or of software (or similar publications/items)peer-review