Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Letters (Selected Paper)
Theoretical Study of Hydrogen Bonds in Water Nanodroplet on Graphene
Takayoshi ISHIMOTOMichihisa KOYAMA
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2016 Volume 15 Issue 3 Pages 85-86

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Abstract

We analyzed the structural differences of H2O molecules in water nanodroplet on graphene ((H2O)98 on graphene) model by using the density functional theory. 98 H2O molecules on graphene were classified into four groups based on the surrounding condition (bulk region, water-gas interface, water-graphene interface, and water-graphene-gas interface). The O–H distances and vibrational frequencies of H2O molecules near the gas region were wider distributions compared with the H2O molecules in the bulk region, whereas narrower distributions were obtained near the graphene interface.

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© 2016 Society of Computer Chemistry, Japan
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