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Volumn 47, Issue 13, 2008, Pages 2422-2426

Dipole amplification: A principle for the self-assembly of asymmetric monomers on metal surfaces

Author keywords

Density functional calculations; Nanotechnology; Scanning probe microscopy; Self assembly; Surface chemistry

Indexed keywords

AMPLIFICATION; CHARGE TRANSFER; ELECTRIC DIPOLE MOMENTS; ION EXCHANGE; MONOMERS; SILVER; STYRENE;

EID: 53549094689     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200704172     Document Type: Article
Times cited : (14)

References (33)
  • 25
    • 53549118389 scopus 로고    scopus 로고
    • PhD thesis, University of Cambridge UK
    • R. L. Cropley, PhD thesis, University of Cambridge (UK), 2004.
    • (2004)
    • Cropley, R.L.1
  • 26
    • 53549104504 scopus 로고    scopus 로고
    • PhD thesis, University of Cambridge UK
    • O. P. H. Vaughan, PhD thesis, University of Cambridge (UK), 2006.
    • (2006)
    • Vaughan, O.P.H.1
  • 30
    • 53549092840 scopus 로고    scopus 로고
    • We used the Car-Parrinello molecular dynamics (CPMD) code, with Troullier-Martin norm-conserving pseudopotentials for all species. The wavefunction cutoff was set to 70 Ry. The slab consisted of three layers of Ag(100) and nine layers of vacuum, which corresponds to 12.77 Å of vacuum. We found an adsorption energy of 1.2 eV from the LDA and 0.1 eV from the PBE functional, sandwiching the experimental value of about 0.76 eV. This is typical of such DFT calculations, whereby the LDA overbinds and the GGA underbinds. We used LDA because it produces a physical geometry-optimized adsorption structure, which the GGA fails to do. However, the charge analysis we performed on the optimized structure gives similar results with a GGA functional (PBE) as compared to the LDA prediction with PBE we obtained an induced dipole of 1.10 D, and with LDA 1.15 D, in both cases we observed a significant amplification of the intrinsic molecular dipole, In other words, the charge redistribution is ess
    • We used the Car-Parrinello molecular dynamics (CPMD) code, with Troullier-Martin norm-conserving pseudopotentials for all species. The wavefunction cutoff was set to 70 Ry. The slab consisted of three layers of Ag(100) and nine layers of vacuum, which corresponds to 12.77 Å of vacuum. We found an adsorption energy of 1.2 eV from the LDA and 0.1 eV from the PBE functional, sandwiching the experimental value of about 0.76 eV. This is typical of such DFT calculations, whereby the LDA overbinds and the GGA underbinds. We used LDA because it produces a physical geometry-optimized adsorption structure, which the GGA fails to do. However, the charge analysis we performed on the optimized structure gives similar results with a GGA functional (PBE) as compared to the LDA prediction (with PBE we obtained an induced dipole of 1.10 D, and with LDA 1.15 D, in both cases we observed a significant amplification of the intrinsic molecular dipole). In other words, the charge redistribution is essentially the same in both functionals for a given geometry.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.