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Volumn 112, Issue 17, 2008, Pages 6947-6952

Density-functional calculations of the adsorption and reaction of acetic acid on Ge(001)

Author keywords

[No Author keywords available]

Indexed keywords

ACETIC ACID; ADSORPTION; ATOMIC PHYSICS; FORMING; GERMANIUM; IMAGING TECHNIQUES; MICROSCOPIC EXAMINATION; OLIGOMERS; PH; PH EFFECTS; SCANNING TUNNELING MICROSCOPY; SURFACE REACTIONS; WAVE FUNCTIONS;

EID: 47149108286     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp801666y     Document Type: Article
Times cited : (6)

References (53)
  • 2
    • 0037051030 scopus 로고    scopus 로고
    • and references therein
    • Bent, S. F. Surf. Sci. 2002, 500, 879, and references therein.
    • (2002) Surf. Sci , vol.500 , pp. 879
    • Bent, S.F.1
  • 22
    • 31544464663 scopus 로고    scopus 로고
    • Filler, M. A.; Van, Deventer, J, A.; Keung, A. J.; Bent, S. F. J. Am. Chem. Soc 2006, 128, 770.
    • Filler, M. A.; Van, Deventer, J, A.; Keung, A. J.; Bent, S. F. J. Am. Chem. Soc 2006, 128, 770.
  • 40
    • 47149114604 scopus 로고    scopus 로고
    • We have also performed spin-polarized DFT calculations for various adsorption geometries such as MDI, MDII, EBI, EBII, and OT structures. However, all structures are found to be non-spin-polarized
    • II, and OT structures. However, all structures are found to be non-spin-polarized.
  • 43
    • 47149103713 scopus 로고    scopus 로고
    • Wismer, D. A.; Chattery, R. Introduction to Nonlinear Optimization; North-Holland: Amsterdam, 1978; pp 174-178.
    • Wismer, D. A.; Chattery, R. Introduction to Nonlinear Optimization; North-Holland: Amsterdam, 1978; pp 174-178.
  • 44
    • 44049120627 scopus 로고    scopus 로고
    • As for the ground state reconstruction of the Si(001) and Ge(001) surfaces, density functional calculations on slab geometries and large cluster models favor a buckled dimer structure, see: Dabrowski, J.; Scheffler, M. Appl. Surf. Sci. 1992, 56, 15;
    • As for the ground state reconstruction of the Si(001) and Ge(001) surfaces, density functional calculations on slab geometries and large cluster models favor a buckled dimer structure, see: Dabrowski, J.; Scheffler, M. Appl. Surf. Sci. 1992, 56, 15;
  • 48
    • 0000063353 scopus 로고    scopus 로고
    • On the other hand, multiconfiguration self-consistent field and configuration interaction calculations on small clusters find the symmetric dimer structure to have the lowest energy: see
    • On the other hand, multiconfiguration self-consistent field and configuration interaction calculations on small clusters find the symmetric dimer structure to have the lowest energy: see Radeke, M. R.; Carter, E. A. Phys. Rev. B 1996, 54, 11803;
    • (1996) Phys. Rev. B , vol.54 , pp. 11803
    • Radeke, M.R.1    Carter, E.A.2
  • 50
    • 0000118022 scopus 로고    scopus 로고
    • Shoemarker, J.; Burggraf, L.; Gordon, M. S.; W. J. Chem. Phys. 2000, 112, 2994;
    • Shoemarker, J.; Burggraf, L.; Gordon, M. S.; W. J. Chem. Phys. 2000, 112, 2994;
  • 53
    • 47149098860 scopus 로고    scopus 로고
    • In their LDA calculations, Hwang et al, ref 13 obtained Eb, 1.13 eV for the diffusion barrier of the dissociated H atom. Using temperature-programmed desorption, Russell and Ekerdt (see Surf. Sci. 1996, 369, 51) estimated that the H diffusion barrier on Ge-covered Si(001) surface is 1.0 eV
    • b = 1.13 eV for the diffusion barrier of the dissociated H atom. Using temperature-programmed desorption, Russell and Ekerdt (see Surf. Sci. 1996, 369, 51) estimated that the H diffusion barrier on Ge-covered Si(001) surface is 1.0 eV.


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