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Volumn 91, Issue 16, 2003, Pages 1661011-1661014

Adatom-Vacancy Mechanisms for the C60/Al(111)-(6 × 6) Reconstruction

Author keywords

[No Author keywords available]

Indexed keywords

ANNEALING; BINDING ENERGY; CARBON; CHEMICAL BONDS; CHEMICAL RELAXATION; CRYSTAL STRUCTURE; DIMERS; ISOTOPES;

EID: 0344467461     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (48)

References (31)
  • 9
    • 0344478348 scopus 로고    scopus 로고
    • note
    • The primitive translation vectors in the x-y plane correspond to the calculated Al lattice constant
  • 10
    • 0344909837 scopus 로고    scopus 로고
    • note
    • Norm-conserving pseudopotentials [11,12] are used for the electron-ion interactions. A plane-wave cutoff of 35 Ry provides satisfactory convergence of the atomic structures and energy differences. Brillouin-zone sampling is performed with the Γ point only for the (6 × 6) phase, while we use two k points for the smaller cell in order to have equivalent data sets in the two cases. We use a finite temperature energy functional with a Fermi-Dirac distribution and a smearing energy of 0.25 eV. All electronic structure minimizations and ionic relaxations are made with a recent scheme [13,14] to apply the Car-Parrinello [15] method to metallic and low-gap systems.
  • 17
    • 0344909835 scopus 로고    scopus 로고
    • note
    • Each geometry in Fig. 2 is associated to two inequivalent adsorption sites, which differ by the stacking of the underlying fee aluminium (ABC or ACB). A test on the hollow-6 configuration revealed that stacking differences yield negligible differences in the total energies.
  • 18
    • 0345340967 scopus 로고    scopus 로고
    • note
    • Relaxing symmetry constraints, the molecule spontaneously shifts along the 〈21̄2〉 direction, strengthening two of the six bonds while breaking the other four, and eventually reaches one of the two adjacent hollow sites.
  • 19
    • 0344478342 scopus 로고    scopus 로고
    • note
    • 3.
  • 24
    • 0344909834 scopus 로고    scopus 로고
    • note
    • 60/Al(111) system.
  • 25
    • 0004215416 scopus 로고
    • Benjamin/Commings Publishing Company, Inc., Menlo Park, California
    • B. H. Mahan and R. J. Myers, University Chemistry (Benjamin/Commings Publishing Company, Inc., Menlo Park, California, 1987).
    • (1987) University Chemistry
    • Mahan, B.H.1    Myers, R.J.2
  • 26
    • 0344478343 scopus 로고    scopus 로고
    • note
    • The interaction between adsorbates could still have some relevance in the formation of a regular (6 × 6) lattice, as discussed in the introduction.
  • 27
    • 0344478345 scopus 로고    scopus 로고
    • note
    • 60 ad-molecules, whose binding to Al(111) is at least as strong.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.