Abstract: DMol3 based on density functional theory (DFT）is used to investigated the structural relaxation，Mulliken bond population and surface energy of different huebnerite (MnWO4)(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.

Key words: Huebnerite(MnWO4) , Density functional theory(DFT) , DMol3, Surface energy, (010）cleavage surface