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AbstractAbstract
[en] The ab initio projector augmented wave technique has been used to study the STM-induced extraction of single atoms from the surface of MoS2. The STM tip is represented by a cluster of molybdenum atoms and bias effects are introduced by adding a linear external potential (constant electric field) to the total self-consistent potential of the system. It is found that the calculated barriers against extraction of Mo and S atoms from the surface with a tip-sample separation of 8 au (4.2 A) are too large to explain the reproducibility of atom-extraction experiments on the surface. In fact, from these calculations, local surface temperatures around 1600 K and 5100 K would be required to extract S and Mo atoms respectively at the rates apparent in the experiments. Since it is highly unlikely that such temperatures are achieved, other mechanisms must be contributing to the extraction process and the various possibilities are discussed. (author)
Source
Available online at the Web site for the Journal of Physics. Condensed Matter (ISSN 1361-648X) http://www.iop.org/; Country of input: Portugal
Record Type
Journal Article
Literature Type
Numerical Data
Journal
Journal of Physics. Condensed Matter; ISSN 0953-8984;
; v. 10(21); p. 4533-4551

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