Open AccessStudy of rutile (110) surface STM image via ab initio simulation
Author(s) -
Bing Xiao,
Jing Feng,
Jingchao Chen,
Yan Ji-Kang,
Gan Guo-You
Publication year - 2008
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.57.3769
Subject(s) - materials science , rutile , ionic bonding , scanning tunneling microscope , ab initio , density functional theory , molecular physics , crystallography , computational chemistry , nanotechnology , ion , chemistry , organic chemistry
First principle calculations based on DFT have been applied to study various properties of rutile (110) surface. We used a nine_layer slab model with stoichiometric formula of TiO2 and the vacuum length of the cell fixed at 15nm. The interactions between ionic core and valence electrons were represented by pesudopotentials. After analyzing the results, we found that an admixture bonding states existed in titanium dioxide: a stronger ionic bond accompanied by a weaker covalent bond between Ti and O. STM(Scanning tunneling microscope)image of Rutile (110) surface has been successfully simulated by DFT calculations, which was in accord with the Tersoff-Hamann's theory. A positive basis voltage of 2V was added to simulate STM experimentd conditions in imaging process. The distance between tip and surface were also changed step by step. By analyzing the electron density map and DOS plot, it is clear that electron factors dominated the STM image of rutile (110) surface and the jut in the image corresponded to 5_coordinated Ti atom rather than the bridge oxygen on the top.