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First‐principles study on STM current images of C 2 H 2 ‐adsorbed Si(001) surface
Author(s) -
Egami Yoshiyuki,
Ono Tomoya,
Hirose Kikuji
Publication year - 2008
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.2852
Subject(s) - scanning tunneling microscope , acetylene , adsorption , molecule , quantum tunnelling , chemistry , surface (topology) , crystallography , condensed matter physics , materials science , nanotechnology , physics , geometry , mathematics , organic chemistry
We present a first‐principles electron‐transport investigation of a scanning tunneling microscopy (STM) image of an acetylene‐adsorbed Si(001) surface with an end‐bridge di‐σ adsorption configuration. In the simulated STM image, three bright spots are observed in the absorbed acetylene molecule and bare Si atoms, and one of them located on the molecule is darker than the others. Tunneling current is strongly affected by the π states of the bare Si atoms; however, the contributions of states around the absorbed molecule to the current is smaller. This leads to an STM image in which bare Si atoms look higher than the adsorbed acetylene molecule. This result corresponds to the experimental images observed by STM. Copyright © 2008 John Wiley & Sons, Ltd.