First-principles Calculations And Transmission Electron Microscopy Characterizations Of Surface Property And Oriented Attachment Of Manganese(?,?) Oxide Nano-particles

China is rich in manganese ore,especially hausmannite.The main component of hausmannite is manganese(II,III)oxide,which has specific physical and chemical properties ans is widely used in preparing catalyst,battery,and sensor.As we know,morphology and surface property of nanomaterials is essential for their synthesis and utilization.Therefore,to reach a well-controlled shape and make fully use of it,the surface property of manganese(II,III)oxide have received keen attention.In this research,through the density functional theory calculations of surfaces of manganese(II,III)oxide,the stable surface structures and the relationship between surface energy and environmental chemical potential were determined.These results could bolster the exploration of synthesis conditions.Meanwhile,to explain the origin of the special physical properties of manganese(II,III)oxide nano-particles,the results of calculations were carefully analyzed,and the density of states was studied.Moreover,the surface structures of manganese(II,III)oxide nanoparticles with a novel morphology were observed using transmission electron microscopy.And the models from density functional theory calculations were employed to perform multislice image simulations,the results of which can justify the observations.Also the interface structures of attached particles were investigated,and justified by density functional theory calculations and multislice image simulations.Therefore the relationship between the results of first principles calculations and the morphology of the manganese(II,III)oxide nano-particles.