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Volumn 381, Issue 1, 1997, Pages

Atomic relaxation of the BeO (1010) surface

Author keywords

Ab initio quantum chemical methods and calculations; Beryllium oxide; Surface relaxation and reconstruction

Indexed keywords

ATOMS; CHEMICAL BONDS; CRYSTAL SYMMETRY; INTERFACIAL ENERGY; MATHEMATICAL MODELS; OXYGEN; REDUCTION; RELAXATION PROCESSES;

EID: 0031162837     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(97)00059-9     Document Type: Article
Times cited : (11)

References (16)
  • 8
    • 0010880632 scopus 로고
    • University of Torino, Daresbury Laboratory
    • C. Pisani, R. Dovesi, C. Roetti, Hartree-Fock ab initio Treatment of Crystalline Systems, (Springer, Berlin, 1988); R. Dovesi, V.R. Saunders, C. Roetti, CRYSTAL92 User Documentation, University of Torino, Daresbury Laboratory (1992).
    • (1992) CRYSTAL92 User Documentation
    • Dovesi, R.1    Saunders, V.R.2    Roetti, C.3
  • 10
    • 0001671053 scopus 로고
    • The role of asymmetry in atomic radius between Si and C in cubic SiC was emphasized in M. Sabisch, P. Krüger, J. Pollmann, Phys. Rev. B 51 (1995) 13367. For hexagonal SiC, see J. Pollmann, P. Krüger, M. Rohlfing, M. Sabisch, D. Vogel, Appl. Surf. Sci. 104/105 (1996) 1.
    • (1995) Phys. Rev. B , vol.51 , pp. 13367
    • Sabisch, M.1    Krüger, P.2    Pollmann, J.3
  • 11
    • 0030235249 scopus 로고    scopus 로고
    • The role of asymmetry in atomic radius between Si and C in cubic SiC was emphasized in M. Sabisch, P. Krüger, J. Pollmann, Phys. Rev. B 51 (1995) 13367. For hexagonal SiC, see J. Pollmann, P. Krüger, M. Rohlfing, M. Sabisch, D. Vogel, Appl. Surf. Sci. 104/105 (1996) 1.
    • (1996) Appl. Surf. Sci. , vol.104-105 , pp. 1
    • Pollmann, J.1    Krüger, P.2    Rohlfing, M.3    Sabisch, M.4    Vogel, D.5
  • 15
    • 0003438540 scopus 로고
    • Cornell Univ. Press, Ithaca, NY
    • Roughly speaking, the small (Is only) cores permit the atoms to be close enough together that the valence p orbitals perpendicular to the bond have sufficient overlap between the atoms to form hybridized π bonds. With larger atoms there is not enough overlap for such bonds to form, and there is only a single σ type bond. Alternatively, in the bent-bond picture of the double bond, the longer distance between larger atoms requires excessive bond angle strain and bond charge repulsion, making the double bond energetically unfavourable; see L. Pauling, The Nature of the Chemical Bond, 3rd edition Cornell Univ. Press, Ithaca, NY, 1960, p. 136ff. The splitting of the atomic valence s and p levels also plays a role, but is itself related to the small radius and lack of p character in the first row cores.
    • (1960) The Nature of the Chemical Bond, 3rd Edition
    • Pauling, L.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.