Electronic effects of single H atoms on Ge(001) revisited

Title: Electronic effects of single H atoms on Ge(001) revisited
Creator: Shah, G. A.; Radny, M. W.; Smith, P. V.; Schofield, S. R.; Curson, N. J.
Relation: Journal of Chemical Physics Vol. 133, Issue 1
Publisher Link: http://dx.doi.org/10.1063/1.3456736
Publisher: American Institute of Physics
Resource Type: journal article
Date: 2010
Description: The adsorption of isolated H atoms on the Ge(001) surface is studied using density functional theory (DFT) and scanning tunneling microscopy (STM). Two stable adsorption positions that are found in DFT correspond to H atom attachment to an up-or down-buckled Ge dimer atom, respectively. Surprisingly, in the case where H bonds to the down-buckled Ge atom, we find that there is a redistribution of a unit of charge which leaves the net charge of the doubly occupied dangling bond of the unreacted Ge atom intact. This configuration is found to be the more stable of the two structures. Comparison to filled- and empty-state STM images confirms that this lowest energy structure is observed at room temperature. These results represent a fundamentally different picture of the physics and chemistry of H adsorption to Ge(001) compared with previous work.
Subject: total energy calculations; wave basis set; surfaces; density functional theory; tunneling microscopy
Identifier: http://hdl.handle.net/1959.13/932376
Identifier: uon:11328
Identifier: ISSN:0021-9606
Language: eng
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