Theoretical Study of Hydrogen Bonds in Water Nanodroplet on Graphene

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Author(s)

    • ISHIMOTO Takayoshi
    • INAMORI Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan
    • KOYAMA Michihisa
    • INAMORI Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan

Abstract

<p>We analyzed the structural differences of H<sub>2</sub>O molecules in water nanodroplet on graphene ((H<sub>2</sub>O)<sub>98</sub> on graphene) model by using the density functional theory. 98 H<sub>2</sub>O 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 H<sub>2</sub>O molecules near the gas region were wider distributions compared with the H<sub>2</sub>O molecules in the bulk region, whereas narrower distributions were obtained near the graphene interface.</p>

Journal

  • Journal of Computer Chemistry, Japan

    Journal of Computer Chemistry, Japan 15(3), 85-86, 2016

    Society of Computer Chemistry, Japan

Codes

  • NII Article ID (NAID)
    130005282025
  • Text Lang
    ENG
  • ISSN
    1347-1767
  • Data Source
    J-STAGE 
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