TY - JOUR
T1 - Geometrical indications of adsorbed hydrogen atoms on graphite producing star and ellipsoidal like features in scanning tunneling microscopy images
T2 - Ab initio study
AU - Khazaei, Mohammad
AU - Bahramy, Mohammad Saeed
AU - Ranjbar, Ahmad
AU - Mizuseki, Hiroshi
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
The authors sincerely thank the crew of the Center for Computational Materials Science of Institute for Materials Research, Tohoku University, for their continuous support of supercomputing facilities. The authors are also grateful to Prof. M. Philpott, Prof. R.V. Belosludov, and Prof. M. Radny for their helpful comments. M.K. and H.M. acknowledge their funding from the New Energy and Industrial Technology Development Organization (NEDO).
PY - 2009/11
Y1 - 2009/11
N2 - Recent scanning tunneling microscopy (STM) experiments display images with star and ellipsoidal like features resulting from unique geometrical arrangements of a few adsorbed hydrogen atoms on graphite. Based on first-principles STM simulations, we have found that the model with three hydrogen atoms, in which the hydrogen atoms are symmetrically placed on the graphene sheet in an equilateral triangle, encompassing a complete hexagon ring of carbon atoms, reproduces the experimentally observed starlike STM patterns. Additionally, we confirm that an ortho-hydrogen pair is the configuration corresponding to the ellipsoidal images. These calculations reveal that when the hydrogen pairs are in the same orientation, they are energetically more stable.
AB - Recent scanning tunneling microscopy (STM) experiments display images with star and ellipsoidal like features resulting from unique geometrical arrangements of a few adsorbed hydrogen atoms on graphite. Based on first-principles STM simulations, we have found that the model with three hydrogen atoms, in which the hydrogen atoms are symmetrically placed on the graphene sheet in an equilateral triangle, encompassing a complete hexagon ring of carbon atoms, reproduces the experimentally observed starlike STM patterns. Additionally, we confirm that an ortho-hydrogen pair is the configuration corresponding to the ellipsoidal images. These calculations reveal that when the hydrogen pairs are in the same orientation, they are energetically more stable.
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U2 - 10.1016/j.carbon.2009.07.051
DO - 10.1016/j.carbon.2009.07.051
M3 - Article
AN - SCOPUS:69649093593
VL - 47
SP - 3306
EP - 3312
JO - Carbon
JF - Carbon
SN - 0008-6223
IS - 14
ER -