Open AccessTheoretical study on the atomic structure, electronic states, and STM image of c(2×2) Cu(001)/O surface
Author(s) -
陶向明,
谭明秋,
徐小军,
蔡建秋,
陈文彬,
赵新新
Publication year - 2004
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.53.3858
Subject(s) - materials science , electronic structure , scanning tunneling microscope , surface (topology) , atomic physics , condensed matter physics , nanotechnology , physics , geometry , mathematics
Abstract In this article we have studied the surface structure, rel axation, and oxygen absorbed c(2×2) Cu(001) surface by using ab initio projector augmented wave and Car-Parinello method. It i s concluded that the bond length between oxygen and surface Cu atom is 0.194nm which yields a perpendicular distance of 0.069nm from O to Cu(S). The absor ption of oxygen produces a hybridized band and yields the well localized surface states a t 6.7 eV below EF. The calculated work function for this absorbed sur face is 5.29 eV. We also calculate the scanning tunneling microscope images in the Tersoff-Hamann approach and make comparison with available experimental observ ations.