Interlayer Bonding Energy of Mg-Chlorite: A Density Functional Theory Study

• SAKUMA Hiroshi

  National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 3050044

抄録

Interlayer bonding energy (ILBE) of Mg-chlorite was calculated based on the density functional theory with dispersion force correction (DFT-D2). The calculated ILBE of Mg-chlorite was smaller than brucite, phlogopite, gibbsite, and muscovite and was comparable to talc, kaolinite, pyrophyllite, and lizardite. The attractive interaction between layers would be generated by the weak hydrogen bond between layers. The ILBE of Mg-chlorite should be the minimum ILBE in natural chlorite group, since the natural chlorite shows the isomorphic substitution which induces high layer charge resulting in stronger attractive interaction between layers like phlogopite and muscovite.

収録刊行物

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 14 (4), 152-154, 2015

  日本コンピュータ化学会

キーワード

• Separation energy
• Friction
• Clay mineral
• Chlorite
• DFT

詳細情報

• CRID: 1390001205177980288
• NII論文ID: 130005110962
• DOI: 10.2477/jccj.2015-0008
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/14/4/14_2015-0008/_pdf
• 本文言語コード: en
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