Efficient first-principles simulation of noncontact atomic force microscopy for structural analysis.
We propose an efficient scheme to simulate noncontact atomic force microscopy images by using first-principles self-consistent potential from the sample as input without explicit modeling of the atomic force microscopy tip. Our method is applied to various types of semiconductor surfaces including Si(111)-(7x7), TiO2(110)-(1x1), Ag/Si(111)-(sqrt[3]xsqrt[3])R30 degrees, and Ge/Si(105)-(1x2) surfaces. We obtain good agreement with experimental results and previous theoretical studies, and our method can aid in identifying different structural models for surface reconstruction.
Chan
T-L
TL
Center for Computational Materials, Institute for Computational Engineering and Sciences, University of Texas, Austin, Texas 78712, USA.
Wang
C Z
CZ
Ho
K M
KM
Chelikowsky
James R
JR