(1. 廣西大學(xué) 資源與冶金學(xué)院，南寧 530004；
2. 廣西大學(xué) 廣西高校礦物工程重點實驗室，南寧 530004；
3. 廣西大學(xué) 材料科學(xué)與工程學(xué)院，南寧 530004)
摘 要: 采用密度泛函理論，計算方鉛礦、黃鐵礦和閃鋅礦的體相及表面電子性質(zhì)，研究表面空間結(jié)構(gòu)對這3種典型硫化礦物能帶結(jié)構(gòu)和電子性質(zhì)的影響。結(jié)果表明：表面結(jié)構(gòu)弛豫導(dǎo)致方鉛礦(100)表面帶隙變大，表面電子比體相更加活躍；而黃鐵礦(100)表面帶隙變窄，表面顯示出一定的金屬性。對3種硫化礦表面原子Mulliken電荷的分析表明，閃鋅礦(110)表面和方鉛礦(100)表面的電子從體相向表面層轉(zhuǎn)移；而黃鐵礦(100)表面的電子則從表面向體相轉(zhuǎn)移。對黃鐵礦體相和(100)、(210)和(110)表面具有不同配位數(shù)的鐵原子的態(tài)密度分析表明，鐵原子配位數(shù)的減少，導(dǎo)致Fe 3d電子能級升高，表面態(tài)能級變大。
關(guān)鍵字: 硫化礦；空間結(jié)構(gòu)；密度泛函理論；電子性質(zhì)；能帶結(jié)構(gòu)
（1. College of Resources and Metallurgy, Guangxi University, Nanning 530004, China;
2. Guangxi Colleges and Universities Key Laboratory of Minerals Engineering, Guangxi University, Nanning 530004, China;
3. School of Materials Science and Engineering, Guangxi University, Nanning 530004, China）
Abstract:The bulk and surface electronic properties of galena, pyrite and sphalerite were calculated by adopting density functional theory, and the effects of spatial structure on the band structure and electronic properties of these three typical sulphide minerals were studied. The results show that surface relaxation leads a greater band gap of PbS (100) surface compared with the bulk PbS, and the surface electrons are more reactive than the bulk electrons, while for the FeS2 (100) surface, the band gap decreases and shows a metallic characteristics. The analysis of surface Mulliken charge of these three sulphide minerals suggests that, for the PbS (100) and ZnS (110), the electrons transfer from the bulk to the surface, however, the electrons of FeS2 (100) transfer from the surface to the bulk. The DOS of bulk pyrite and surface pyrite Fe atom with different coordination number indicate that the decrease of coordination number leads to the increase of Fe 3d energy level and Tamm surface energy level.
Key words: sulfide mineral; spatial structure; density functional theory; electronic property; band structure
