메뉴 건너뛰기




Volumn 119, Issue 7, 2003, Pages 3896-3904

Pt and Pt2 on MgO(100) and BaO(100): Structure, bonding, and chemical properties

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; MAGNESIA; MOLECULAR STRUCTURE; PLATINUM; PROBABILITY DENSITY FUNCTION;

EID: 0042879942     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1591736     Document Type: Article
Times cited : (41)

References (59)
  • 21
    • 0042124464 scopus 로고    scopus 로고
    • note
    • We have used the ultrasoft potentials distributed together with the CASTEP code from Accelrys. For the different atoms, the number of electrons treated in the valence are: C(4), O(6), Mg(8), Ba(10), and Pt(10).
  • 27
    • 0042625519 scopus 로고    scopus 로고
    • note
    • 2 with Ref. 26. We calculate 4.2 eV and 2.34 Å for the binding energy and bond distance respectively. In Ref. 26 the corresponding values were reported to 4.19 eV and 2.30 Å.
  • 30
    • 0041623552 scopus 로고    scopus 로고
    • note
    • For a 2 × 2 surface, 0.05 1/Å translates to nine special k points. For a 3 × 3 surface we instead use four special k points.
  • 42
    • 0042625505 scopus 로고    scopus 로고
    • note
    • No differencies for structural or energetic properties were obtained between the 2 × 2 and 3 × 3 surface models.
  • 45
    • 0042124448 scopus 로고    scopus 로고
    • note
    • We have calculated negative rumpling for the CaO, SrO, BaO for both the (100) and (110) surfaces (Ref. 31).
  • 48
    • 0042625499 scopus 로고    scopus 로고
    • note
    • To be convinced that the differences do not arise from the different computational approaches we repeated the calculation in Ref. 6 within the present computational scheme, using both the model used in Ref. 6 (gamma point calculations with a 3 × 3 surface model) and the model used in our Pt calculations. In both cases we reproduce the results of Ref. 6.
  • 51
    • 0000884574 scopus 로고
    • 2) using pseudo potentials and an LCAO approach [P. Feibelman, Phys. Rev. B 52, 16845 (1995)].
    • (1995) Phys. Rev. B , vol.52 , pp. 16845
    • Feibelman, P.1
  • 57
    • 0035837035 scopus 로고    scopus 로고
    • Experimentally, CO is known to adsorb in the on top configuration at the coverages studied here. The failure of DFT to describe this system has recently been discussed by Feibelman et al. [J. Phys. Chem. B 105, 4018 (2001)]. For well-converged PBE calculations, the fee site is preferred over the on top by ∼0.24 eV, in agreement with our results.
    • (2001) J. Phys. Chem. B , vol.105 , pp. 4018
    • Feibelman1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.