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Hydrogen Atom Adsorption on Aluminum Clusters: An Electronic Structures Density Functional Study

Published online by Cambridge University Press:  03 February 2011

Phung Thi Viet Bac and
Hiroshi Ogawa
Phung Thi Viet Bac
Affiliation:
Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 2, 1-1-1 Umezono, Tsukuba 305-8568, JAPAN
Hiroshi Ogawa
Affiliation:
Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 2, 1-1-1 Umezono, Tsukuba 305-8568, JAPAN
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Abstract

Properties of hydrogenated icosahedral aluminum clusters were investigated using density functional theory in comparison with those of aluminum bulk systems. Two surface models simulating f.c.c. and icosahedral (111) surfaces were introduced. Results show that the H atom interacts weakly with surface of clusters when the cluster size is increased. The migration energy of H atom between neighboring T and O sites becomes smaller for icosahedral subsurface than for either bulk material or the f.c.c. subsurface. The results indicate that the icosahedral surface is more favored for H atom to adsorp than f.c.c. surface, the icosahedral surface increases the migration barriers of H atom from the surface to the subsurface.

Keywords

simulationnanostructureH

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1309: Symposium EE – Solid-State Chemistry of Inorganic Materials VIII , 2011, mrsf10-1309-ee06-45
Copyright
Copyright © Materials Research Society 2011

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