Abstract
The surface structure and electronic properties of Mg vacancy defects on talc (001) and impurity defects with Fe, Mn, Ni, Al, and Ca replacing Mg atoms were calculated by using density functional theory. The calculation results show that the order of impurity substitution energy is Mn < Ni < Al < Ca < Fe. This indicates that Fe impurity defects are most easily formed in talc crystals. The covalent bonding between Si atoms and reactive oxygen atoms adjacent to impurity atoms is weakened and the ionic property is enhanced. The addition of Fe, Mn, and Ni atoms makes the surface of talc change from an insulator to a semiconductor and enhances its electrical conductivity. The analysis of electron state density shows that surface states composed of impurity atoms 4S orbital appear near the Fermi level.
Highlights
Structure of Talc (001) Surface byTalc is a layered magnesite silicate mineral belonging to the monoclinic crystal system with space group C1 [1]
Fe atom reaction is the of smallest, is −162.72 far less than the defec energy of the other types of lattice. This shows that the reaction of the Fe atom the Mg atom in talc crystal can be spontaneous, and it is easier to form defects
The CASTEP module is used to calculate the protocells of talc
Summary
Structure of Talc (001) Surface byTalc is a layered magnesite silicate mineral belonging to the monoclinic crystal system with space group C1 [1]. The composition of talc is MgO 31.72%, SiO2 63.12%, and H2 O 4.76%. It is one of the common gangue ores in sulfide ore, such as molybdate and nickel sulfide ores [4]. The surface of talc crystal is composed of the base plane and edge plane. Due to the strong natural floatability of talc, it is easy to float into concentrate with bubbles in the flotation process, resulting in a reduced concentrate grade. This property has a serious impact on subsequent smelting processing [5,6]
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