CAJ | 학술논문

用基于密度泛函理论的DMol3计算了钨锰矿不同(010)断裂键解理面的结构弛豫、Mulliken电荷布居和表面能,考察不同断裂键方式对表面能及表面电子结构性能的影响。锰钨矿单晶胞中Mn—O键比W—O键离子性强,平均键长更长,键能更小,沿Mn—O键断裂所形成的(010)解理面具有更小表面能,性质更稳定,是钨锰矿的理想(010)解理面。理想钨锰矿(010)解理面电荷密度差和态密度分析结果表明,Mn原子是表面活性原子,由于表面相中Mn—O原子相互作用较体相中增强,表面Mn原子活性降低。第一性原理计算结果能为实际矿石浮选的深入理论研究提供指导和参考。
용기우밀도범함이론적DMol3계산료오맹광불동(010)단렬건해리면적결구이예、Mulliken전하포거화표면능,고찰불동단렬건방식대표면능급표면전자결구성능적영향。맹오광단정포중Mn—O건비W—O건리자성강,평균건장경장,건능경소,연Mn—O건단렬소형성적(010)해리면구유경소표면능,성질경은정,시오맹광적이상(010)해리면。이상오맹광(010)해리면전하밀도차화태밀도분석결과표명,Mn원자시표면활성원자,유우표면상중Mn—O원자상호작용교체상중증강,표면Mn원자활성강저。제일성원리계산결과능위실제광석부선적심입이론연구제공지도화삼고。
DMol3 based on density functional theory (DFT)is used to investigated the structural relaxation,Mulliken bond population and surface energy of different huebnerite (MnWO4)(010)cleavage surfaces various in bonds breaking,and the effect of cleavage bonds on surface is studyed. The results show that in huebnerite bulk Mn-O bonds have longer length and less bond energy than W-O bonds. The surface energy of Mn-O bonds breaking (010) surface is less than that of W-O bonds breaking (010)surface. The Mn-O bonds breaking (010)surface which is much stabler is the optimum (010)cleavage surface of huebnerite. Charge density difference maps and projected density of states of atoms in the optimum (010)cleavage surface is also performed. The interaction between Mn and O atoms in surface phase become strong,the activity of Mn atoms decrease. The first-pinciples calculation results can provide guidelines and reference to theory study of huebnerite flotation.