Journal of Computer Chemistry, Japan [No.2015-0008] Published online in advanced by J-STAGE
Title: Interlayer Bonding Energy of Mg-Chlorite: A Density Functional Theory Study
Author(s): Hiroshi SakumaAbstract: 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.
Keywords: Separation energy, Friction, Clay mineral, Chlorite, DFT
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URL: https://www.jstage.jst.go.jp/article/jccj/advpub/0/advpub_2015-0008/_article/-char/ja/
Corresponding author E-Mill: SAKUMA.Hiroshi(at)nims.go.jp
Title: Interlayer Bonding Energy of Mg-Chlorite: A Density Functional Theory Study
Author(s): Hiroshi SakumaAbstract: 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.
Keywords: Separation energy, Friction, Clay mineral, Chlorite, DFT
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URL: https://www.jstage.jst.go.jp/article/jccj/advpub/0/advpub_2015-0008/_article/-char/ja/
Corresponding author E-Mill: SAKUMA.Hiroshi(at)nims.go.jp