空间结构对硫化矿物表面能带结构和电子性质的影响

中国有色金属学报, 2016, 26(11): 2403-2411.

空间结构对硫化矿物表面能带结构和电子性质的影响

1.广西大学资源与冶金学院,南宁530004;广西大学广西高校矿物工程重点实验室,南宁530004

2.广西大学资源与冶金学院,南宁530004;广西大学广西高校矿物工程重点实验室,南宁530004

3.广西大学资源与冶金学院,南宁530004;广西大学广西高校矿物工程重点实验室,南宁530004

4.广西大学材料科学与工程学院,南宁,530004

基金项目: 国家自然科学基金资助项目(51574092,51364002,51304054) Project(2014GXNSFAA118316) supported by Gangxi Natural Science Foundation,China 广西自然科学基金资助项目(2014GXNSFAA118316)Projects(51574092,51364002,51304054) supported by the National Natural Science Foundation of China

关键词：硫化矿 , 空间结构 , 密度泛函理论 , 电子性质 , 能带结构

Effect of spatial structure on band structure and electronic properties of sulphide minerals

Keywords： sulfide mineral , spatial structure , density functional theory , electronic property , band structure

采用密度泛函理论,计算方铅矿、黄铁矿和闪锌矿的体相及表面电子性质,研究表面空间结构对这3种典型硫化矿物能带结构和电子性质的影响.结果表明:表面结构弛豫导致方铅矿(100)表面带隙变大,表面电子比体相更加活跃;而黄铁矿(100)表面带隙变窄,表面显示出一定的金属性.对3种硫化矿表面原子Mulliken电荷的分析表明,闪锌矿(110)表面和方铅矿(100)表面的电子从体相向表面层转移;而黄铁矿(100)表面的电子则从表面向体相转移.对黄铁矿体相和(100)、(210)和(110)表面具有不同配位数的铁原子的态密度分析表明,铁原子配位数的减少,导致Fe 3d电子能级升高,表面态能级变大.

参考文献

[1]	Udo Becker;Kevin M. Rosso;Michael F. Hochella Jr..The proximity effect on semiconducting mineral surfaces: A new aspect of mineral surface reactivity and surface complexation theory?[J].Geochimica et Cosmochimica Acta: Journal of the Geochemical Society and the Meteoritical Society,200116(16):2641-2649.
[2]	Pradip;Beena Rai.Molecular modeling and rational design of flotation reagents[J].International Journal of Mineral Processing,20031/4(1/4):95-110.
[3]	马鑫;钟宏;王帅;胡元.硫化矿捕收剂的研究进展[J].应用化工,2012(10):1791-1795.
[4]	J.A. Leiro;S.S. Mattila;K. Laajalehto.XPS study of the sulphur 2p spectra of pyrite[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,20031/2(1/2):157-161.
[5]	Nowak P.;Laajalehto K..Oxidation of galena surface - an XPS study of the formation of sulfoxy species[J].Applied Surface Science: A Journal Devoted to the Properties of Interfaces in Relation to the Synthesis and Behaviour of Materials,20003(3):101-111.
[6]	Harmer SL;Goncharova LV;Kolarova R;Lennard WN;Munoz-Marquez MA;Mitchell IV;Nesbitt HW.Surface structure of sphalerite studied by medium energy ion scattering and XPS[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,20072(2):352-361.
[7]	Becker U.;Hochella MF..THE CALCULATION OF STM IMAGES, STS SPECTRA, AND XPS PEAK SHIFTS FOR GALENA - NEW TOOLS FOR UNDERSTANDING MINERAL SURFACE CHEMISTRY[J].Geochimica et Cosmochimica Acta: Journal of the Geochemical Society and the Meteoritical Society,199613(13):2413-2426.
[8]	Mikhlin YL;Romanchenko AS.Gold deposition on pyrite and the common sulfide minerals: An STM/STS and SR-XPS study of surface reactions and Au nanoparticles[J].Geochimica et Cosmochimica Acta: Journal of the Geochemical Society and the Meteoritical Society,200724(24):5985-6001.
[9]	Muscat J.;Klauber C..A combined ab initio and photoelectron study of galena (PbS)[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,20011/2(1/2):226-238.
[10]	S. CHATURVEDI;R. KATZ;J. GUEVREMONT.XPS and LEED study of a single-crystal surface of pyrite[J].The American mineralogist,19961/2(1/2):261-264.
[11]	Guevremont JM.;Schoonen MAA.;Strongin DR..EFFECTS OF SURFACE IMPERFECTIONS ON THE BINDING OF CH3OH AND H2O ON FES2(100) - USING ADSORBED XE AS A PROBE OF MINERAL SURFACE STRUCTURE[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,19971/3(1/3):109-124.
[12]	Becker U.;Rosso KM.;Hillier IH.;Vaughan DJ.;Greatbanks SP..AN EMBEDDING APPROACH FOR THE CALCULATION OF STM IMAGES - METHOD DEVELOPMENT AND APPLICATION TO GALENA (PBS)[J].The Journal of Chemical Physics,199718(18):7537-7542.
[13]	Mian M.;Saunders VR.;Flavell WR.;Harrison NM..AN AB INITIO HARTREE-FOCK INVESTIGATION OF GALENA (PBS)[J].Chemical Physics Letters,19965-6(5-6):627-632.
[14]	Nick Wilson;Joseph Muscat.The calculation of structural, elastic and phase stability properties of minerals using first principles techniques: a comparison of HF, DFT and hybrid functional treatments of exchange and correlation[J].Molecular simulation,200210/11(10/11):903-915.
[15]	G.U.von Oertzen;W.M.Skinner;H.W.Nesbitt.Ab initio and XPS studies of pyrite(100)surface states[J].Radiation Physics and Chemistry,200611(11):1855-1860.
[16]	Jianhua Chen;Lihong Lan;Ye Chen.Computational simulation of adsorption and thermodynamic study of xanthate, dithiophosphate and dithiocarbamate on galena and pyrite surfaces[J].Minerals Engineering,2013:136-143.
[17]	CHEN Jian-hua;CHEN Ye;LI Yu-qiong.Effect of vacancy defects on electronic properties and activation of sphalerite (110) surface by first-principles[J].中国有色金属学报（英文版）,2010(03):502-506.
[18]	Hung A.;Muscat J.;Yarovsky I.;Russo SP..Density-functional theory studies of pyrite FeS2(100) and (110) surfaces[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,20023(3):511-524.
[19]	Jianhua Chen;Lei Wang;Ye Chen;Jin Guo.A DFT study of the effect of natural impurities on the electronic structure of galena[J].International Journal of Mineral Processing,20113/4(3/4):132-136.
[20]	Muscat J.;Gale JD..First principles studies of the surface of galena PbS[J].Geochimica et Cosmochimica Acta: Journal of the Geochemical Society and the Meteoritical Society,20035(5):799-805.
[21]	Hung A.;Muscat J.;Yarovsky I.;Russo SP..Density-functional theory studies of pyrite FeS2 (111) and (210) surfaces[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,20021/2(1/2):111-119.
[22]	陈建华;曾小钦;陈晔;张辉鹏.含空位和杂质缺陷的闪锌矿电子结构的第一性原理计算[J].中国有色金属学报,2010(4):765-771.
[23]	李玉琼;陈建华;蓝丽红;郭进.氧分子在黄铁矿和方铅矿表面的吸附[J].中国有色金属学报,2012(4):1184-1194.
[24]	李玉琼;陈建华;陈晔;郭进.黄铁矿（100）表面性质的密度泛函理论计算及其对浮选的影响[J].中国有色金属学报,2011(4):919-926.

上一张下一张

计量

下载量()
访问量()

作者相关

文章评分

您的评分：
1

0%
2

0%
3

0%
4

0%
5

0%

材料期刊网