First-principles theory on electronic structure and floatability of spodumene  

作　　者：Gui-Chun He Hua-Mei Xiang Wei Jiang Qian Kang Jian-Hua Chen 

机构地区：[1]Faculty of Resource and Environmental Engineering, Jiangxi University of Science and Technology [2]College of Resources and Metallurgy, Guangxi University

出　　处：《Rare Metals》2014年第6期742-748,共7页稀有金属（英文版）

基　　金：financially supported by the National Natural Science Foundation of China (No. 51104070);the Special Funds for Postgraduate Student Innovation Program of Jiangxi University of Science and Technology (No. YC2012-X07);the Special Funds for Postgraduate Student Innovation Program of Jiangxi province (No. YC2013-S183)

摘　　要：The band structure, density of states, Mulliken populations, and frontier orbital of spodumene crystal were calculated using the first-principles method based on the density functional theory（DFT） and further analyzed in detail. The calculation results reveal that the O in spodumene is the most active and easily links with H＋in the water, but the active Li is very low, so it is better to add activator to increase the concentrate grade and recovery rate of spodumene in the flotation process. Si–O bonds in spodumene crystal are mainly covalent, since the covalency of Al–O bonds is stronger than that of Li–O bonds,and minerals dissociate along the weakest Li–O bonds. In addition, the study of the frontier orbital indicates that both O and Si atoms have large contribution to the frontier orbital in the spodumene crystal. Oleate and dodecylamine are used as the collectors of spodumene. The results contribute to the understanding of crystal structures of spodumene, and can be used in guiding related practical applications.The band structure, density of states, Mulliken populations, and frontier orbital of spodumene crystal were calculated using the first-principles method based on the density functional theory（DFT） and further analyzed in detail. The calculation results reveal that the O in spodumene is the most active and easily links with H＋in the water, but the active Li is very low, so it is better to add activator to increase the concentrate grade and recovery rate of spodumene in the flotation process. Si–O bonds in spodumene crystal are mainly covalent, since the covalency of Al–O bonds is stronger than that of Li–O bonds,and minerals dissociate along the weakest Li–O bonds. In addition, the study of the frontier orbital indicates that both O and Si atoms have large contribution to the frontier orbital in the spodumene crystal. Oleate and dodecylamine are used as the collectors of spodumene. The results contribute to the understanding of crystal structures of spodumene, and can be used in guiding related practical applications.

关 键 词：SPODUMENE Electronic structure FLOATABILITY First-principles method Frontier orbital 

分 类 号：TD97[矿业工程—选矿] TD923