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

Abstract

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.

Figures

Figure 1.

 Structure of Mg-chlorite. Dashed line indicates the unit cell.

Figure 2.

 Schematic diagram explaining the method of calculation for the interlayer bonding energy (ILBE) of Mg-chlorite. The solid squares indicate the supercells.

Figure 3.

 Interlayer bonding energy (E_ILBE) of Mg-chlorite calculated by DFT-D2 method. The E_ILBE of other layered minerals calculated by the same method [5] was plotted for a comparison.

Table

Table 1. Lattice constants of Mg-chloride.

Lattice constants	DFT-D2(Difference from Exp.)	Exp [15].
a [Å]	5.3174 (−0.4%)	5.3363
b [Å]	9.2099 (−0.3%)	9.2400
c [Å]	14.9608 (1.1%)	14.7950*
β [°]	96.50 (−0.5%)	96.93

*c length depends on the degree of isomorphic substitution [16]. The value corresponds to the c parameter of pureMg-chlorite.

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