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Density functional theory study of Pt-induced Ge(001) reconstructions

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Abstract
Pt deposited on a Ge(001) surface spontaneously forms nanowire arrays. These nanowires are thermodynamically stable and can be hundreds of atoms long. The nanowires only occur on a reconstructed Pt-Ge-surface where they fill the troughs between the dimer rows on the surface. This unique connection between the nanowires and the underlying substrate make a thorough understanding of the latter necessary for understanding the growth of the nanowires. In this paper we study possible surface reconstructions containing 0.25 and 0.5 of a monolayer of Pt. Comparison of calculated scanning tunneling microscope (STM) images to experimental STM images of the surface reconstruction reveal that the Pt atoms are located in the top layer, creating a structure with rows of alternating Pt-Ge and Ge-Ge dimers in a c(4×2) arrangement. Our results also show that Pt atoms in the second or third layer cannot be responsible for the experimentally observed STM images.
Keywords
AUGMENTED-WAVE METHOD, GROWTH, SI(001) SURFACE, germanium, INITIO MOLECULAR-DYNAMICS, scanning tunneling microscopy, platinum, simulation, nanowires, SCANNING-TUNNELING-MICROSCOPY, density functional theory, GE(100) SURFACE, ELECTRON-DIFFRACTION

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Citation

Please use this url to cite or link to this publication:

Chicago
Vanpoucke, Danny, and Geert Brocks. 2010. “Density Functional Theory Study of Pt-induced Ge(001) Reconstructions.” Physical Review B 81 (3).
APA
Vanpoucke, Danny, & Brocks, G. (2010). Density functional theory study of Pt-induced Ge(001) reconstructions. PHYSICAL REVIEW B, 81(3).
Vancouver
1.
Vanpoucke D, Brocks G. Density functional theory study of Pt-induced Ge(001) reconstructions. PHYSICAL REVIEW B. 2010;81(3).
MLA
Vanpoucke, Danny, and Geert Brocks. “Density Functional Theory Study of Pt-induced Ge(001) Reconstructions.” PHYSICAL REVIEW B 81.3 (2010): n. pag. Print.
@article{1109374,
  abstract     = {Pt deposited on a Ge(001) surface spontaneously forms nanowire arrays. These nanowires are thermodynamically stable and can be hundreds of atoms long. The nanowires only occur on a reconstructed Pt-Ge-surface where they fill the troughs between the dimer rows on the surface. This unique connection between the nanowires and the underlying substrate make a thorough understanding of the latter necessary for understanding the growth of the nanowires. In this paper we study possible surface reconstructions containing 0.25 and 0.5 of a monolayer of Pt. Comparison of calculated scanning tunneling microscope (STM) images to experimental STM images of the surface reconstruction reveal that the Pt atoms are located in the top layer, creating a structure with rows of alternating Pt-Ge and Ge-Ge dimers in a c(4{\texttimes}2) arrangement. Our results also show that Pt atoms in the second or third layer cannot be responsible for the experimentally observed STM images.},
  articleno    = {035333},
  author       = {Vanpoucke, Danny and Brocks, Geert},
  issn         = {1098-0121},
  journal      = {PHYSICAL REVIEW B},
  keyword      = {AUGMENTED-WAVE METHOD,GROWTH,SI(001) SURFACE,germanium,INITIO MOLECULAR-DYNAMICS,scanning tunneling microscopy,platinum,simulation,nanowires,SCANNING-TUNNELING-MICROSCOPY,density functional theory,GE(100) SURFACE,ELECTRON-DIFFRACTION},
  language     = {eng},
  number       = {3},
  pages        = {14},
  title        = {Density functional theory study of Pt-induced Ge(001) reconstructions},
  url          = {http://dx.doi.org/10.1103/PhysRevB.81.035333},
  volume       = {81},
  year         = {2010},
}

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