Surface electrostatic potential transformation of nanodiamond induced by graphitization

摘要

The surface electrostatic potential of raw nanodiamonds is implied to be altered permanently during in the spontaneously occurred graphitization process by recent reports. With all-electron ab initio density functional theory methods, the intrinsic effect of graphitization on the electrostatic potential of nanodiamonds is investigated. It is exposed that while the graphitization process goes on, the dangling bonds on the (111) surface transfer into the inner side and subsequently the surface potential changes from negative to positive. Our results may be of great help in understanding the various electrostatic properties of nanodiamonds.