Simulation on the Growth of NiCl2 Crystal†

doi:10.7503/cjcu20150352

Abstract

Abstract:

Based on the density function theory(DFT) calculation of crystal faces (003), (101), (104), (018) and (113) of NiCl₂ via CASTEP program, total energy, surface energy, band structures and density of states(DOS) were investigated. The crystal morphology of NiCl₂ and the growth habit of the surface of NiCl₂ were calculated by Bravais-Friedel Donnay-Harker(BFDH) rules. The results show that vacuum width of 0.6 nm and atom layer of 3 are reasonable to the surface energy calcution. The energy state of NiCl₂ is far more stable when face (003) is mainly unfold faces, while the energy state would be instable when faces (101), (104), (018) and (113) are the mainly unfolded. The electric structure results show that the front valence electron of face (003) is active correspondingly. That is there may be some activity points on this face. The larger energy band gap of it shows that the inner electrons are more stable. The band structures and DOS analysis show that the number of high energy band of (003) slab near the Fermi energy is less than that of other slabs, which proves the system is more stable no thermodynamics when (003) is mainly unfold.BFDH calculation on NiCl₂ predicts the unfold faces (003) and (101) successfully and indicates (003) is the most important face. Other results show that the growth habits of NiCl₂ cell and its surface slabs are different, NiCl₂ cell, (003), (101) and (113) slabs are inclined to form crystal with hexagonal plate and bulk shapes, (104) and (018) slabs are inclined to form crystal with rod shape.

Key words: Nickel chloride, Surface energy, Density functional theory, Crystal morphology

CLC Number:

O641

TrendMD:

XIAO Zhixia, ZHU Yanli, ZHAO Yong, XING Jiachao, JIAO Qingjie. Simulation on the Growth of NiCl₂ Crystal^†[J]. Chem. J. Chinese Universities, 2015, 36(12): 2497.

Figures/Tables 11

Fig.1 Standard powder diffraction pattern(a) and powder diffraction pattern simulated by Reflex code(b) of NiCl2

Fig.2 Structure of NiCl2 cell

Fig.3 Surface slab models of NiCl2 Vacuum along the edge of the side. (A) (003); (B)(101); (C) (104); (D)(018); (E) (113).

Fig.4 Surface energies with increasing vacuum width(A) and slab thickness(B)

Fig.5 Total energy and surface energy of all surface slab models calculated at LDA-CA-PZ basis set

Fig.6 Fermi energy of NiCl2 surface slab models

Fig.7 Density of states(DOS) of NiCl2 surface slab models (A) (003); (B) (101); (C) (104); (D) (018); (E) (113).

Fig.8 Crystal growth habit of NiCl2 calculated by BFDH method

Fig.9 Growth habit of the facet slabs of NiCl2 calculated by BFDH method (A) (003); (B) (101); (C) (104); (D) (018); (E) (113).

Table 1 Unique number of facets and its percents of total facet area of slab models calculated by BFDH method

(003)		(101)		(104)		(018)		(113)
(hkl)	δ(%)	(hkl)	δ(%)	(hkl)	δ(%)	(hkl)	δ(%)	(hkl)	δ(%)
(001)	40.1	(001)	33.7	(001)	31.4	(001)	26.8	(001)	27.8
(00 $1 ˉ$ )	40.1	(00 $1 ˉ$ )	33.7	(00 $1 ˉ$ )	31.4	(00 $1 ˉ$ )	26.8	(00 $1 ˉ$ )	27.8
(100)	3.3	(100)	9.7	(100)	12.4	(010)	17.1	(010)	9.9
( $1 ˉ$ 00)	3.3	( $1 ˉ$ 00)	9.7	( $1 ˉ$ 00)	12.4	(0 $1 ˉ$ 0)	17.1	(0 $1 ˉ$ 0)	9.9
(010)	3.3	(1 $1 ˉ$ 0)	3.3	(010)	6.2	(100)	6.1	(100)	9.8
(0 $1 ˉ$ 0)	3.3	(010)	3.3	(0 $1 ˉ$ 0)	6.2	( $1 ˉ$ 00)	6.1	( $1 ˉ$ 00)	9.8
(110)	3.3	( $1 ˉ$ 10)	3.3					( $1 ˉ$ 10)	2.5
( $1 ˉ$ $1 ˉ$ 0)	3.3	(0 $1 ˉ$ 0)	3.3					(1 $1 ˉ$ 0)	2.5

Table 1 Unique number of facets and its percents of total facet area of slab models calculated by BFDH method

(003)		(101)		(104)		(018)		(113)
(hkl)	δ(%)	(hkl)	δ(%)	(hkl)	δ(%)	(hkl)	δ(%)	(hkl)	δ(%)
(001)	40.1	(001)	33.7	(001)	31.4	(001)	26.8	(001)	27.8
(00 $1 ˉ$ )	40.1	(00 $1 ˉ$ )	33.7	(00 $1 ˉ$ )	31.4	(00 $1 ˉ$ )	26.8	(00 $1 ˉ$ )	27.8
(100)	3.3	(100)	9.7	(100)	12.4	(010)	17.1	(010)	9.9
( $1 ˉ$ 00)	3.3	( $1 ˉ$ 00)	9.7	( $1 ˉ$ 00)	12.4	(0 $1 ˉ$ 0)	17.1	(0 $1 ˉ$ 0)	9.9
(010)	3.3	(1 $1 ˉ$ 0)	3.3	(010)	6.2	(100)	6.1	(100)	9.8
(0 $1 ˉ$ 0)	3.3	(010)	3.3	(0 $1 ˉ$ 0)	6.2	( $1 ˉ$ 00)	6.1	( $1 ˉ$ 00)	9.8
(110)	3.3	( $1 ˉ$ 10)	3.3					( $1 ˉ$ 10)	2.5
( $1 ˉ$ $1 ˉ$ 0)	3.3	(0 $1 ˉ$ 0)	3.3					(1 $1 ˉ$ 0)	2.5

Table 2 Relative surface/volume ratio and volume slab models calculated by BFDH method

(003)		(101)		(104)		(018)		(113)
(S/V)/nm^-1	V/nm³	(S/V)/nm^-1	V/nm³	(S/V)/nm^-1	V/nm³	(S/V)/nm^-1	V/nm³	(S/V)/nm^-1	V/nm³
1.983	34.13	1.572	23.39	1.541	20.33	1.471	16.45	1.335	16.80

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Simulation on the Growth of NiCl₂ Crystal^†

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