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Effect of surface relaxation of rhodochrosite (104) and substitution of Mn by Ca on the electronic structure of rhodochrosite

Zhang Jingqi, Zhang Qin, Zhang Tiebin

Physicochemical Problems of Mineral Processing

2022

Vol. 58, iss. 3

art. no. 145991

To explore the difference between the surface and crystal structure of rhodochrosite, relaxation and reconstruction of the rhodochrosite (104) surface are studied by using Density Functional Theory. The calculation results indicated that the C and O atoms with lower reactivity tend to be enriched on the surface, while the Mn atoms with the highest reactivity moved away from the surface. The band gap width decreased from 1.814 eV to 1.614 eV after the formation of the rhodochrosite (104) surface. The electrons on the rhodochrosite (104) surface are more active than crystal. Ca substitution makes the atomic activity on the (104) surface of rhodochrosite more stable. Ca substitution reduces the ability of the surface of rhodochrosite to absorb external electrons, and the surface electrical properties decrease.