Scanning Tunneling Microscopy Chemical Signature of Point Defects on the [Formula presented] Surface

Javier D. Fuhr, Andrés Saúl, Jorge Osvaldo Sofo

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

Using ab initio calculations, we have studied the modification of the electronic structure of the [Formula presented] surface by several point defects: a surface S vacancy and different transition metal atoms substituting a S atom (Pd, Au, Fe, and V). With a S vacancy, a gap state appears with weight mostly on the Mo and S atoms surrounding the vacancy. The substitutional atoms of complete [Formula presented] band (Pd and Au) do not present magnetic polarization and slightly modify the DOS near the Fermi energy. On the other hand, the incomplete [Formula presented] band atoms (Fe and V) present spin polarization and modify significantly the states near the band edges. From calculated STM images and STS curves, we show that this chemical signature can be measured and used to characterize the surface defects of the substrate which are suitable nucleation centers for nanocluster growth.

Original languageEnglish (US)
Number of pages1
JournalPhysical Review Letters
Volume92
Issue number2
DOIs
StatePublished - Jan 1 2004

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point defects
scanning tunneling microscopy
signatures
atoms
space transportation system
polarization
surface defects
nanoclusters
transition metals
nucleation
electronic structure
curves
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

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abstract = "Using ab initio calculations, we have studied the modification of the electronic structure of the [Formula presented] surface by several point defects: a surface S vacancy and different transition metal atoms substituting a S atom (Pd, Au, Fe, and V). With a S vacancy, a gap state appears with weight mostly on the Mo and S atoms surrounding the vacancy. The substitutional atoms of complete [Formula presented] band (Pd and Au) do not present magnetic polarization and slightly modify the DOS near the Fermi energy. On the other hand, the incomplete [Formula presented] band atoms (Fe and V) present spin polarization and modify significantly the states near the band edges. From calculated STM images and STS curves, we show that this chemical signature can be measured and used to characterize the surface defects of the substrate which are suitable nucleation centers for nanocluster growth.",
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Scanning Tunneling Microscopy Chemical Signature of Point Defects on the [Formula presented] Surface. / Fuhr, Javier D.; Saúl, Andrés; Sofo, Jorge Osvaldo.

In: Physical Review Letters, Vol. 92, No. 2, 01.01.2004.

Research output: Contribution to journalArticle

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