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Volumn 60, Issue 4, 1999, Pages 2631-2637

Hydrogen and (formula presented) defects at the (formula presented) interface: an ab initio cluster study

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EID: 0001153492     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.60.2631     Document Type: Article
Times cited : (35)

References (37)
  • 14
    • 34447260582 scopus 로고
    • The DMol simulation package, licensed through Molecular Simulations Inc., is based on work of B. Delley. See, for example, B. Delley, J. Chem. Phys. 92, 508 (1990).
    • (1990) J. Chem. Phys. , vol.92 , pp. 508
    • Delley, B.1
  • 21
    • 85037877073 scopus 로고    scopus 로고
    • B. Tuttle, Ph.D. thesis, University of Illinois at Urbana-Champaign, 1997.
    • B. Tuttle, Ph.D. thesis, University of Illinois at Urbana-Champaign, 1997.
  • 24
    • 36449002507 scopus 로고
    • The (Formula presented) binding energy in (Formula presented) and (Formula presented) is not available experimentally. For these structures, we used a method based on Hartree-Fock called G2 which is an option in the G94 commercial simulation package. The method is described and evaluated in the following reference: L. Curtiss, K. Raghavachari, J. A. Pople, Chem. Phys. 98, 1293 (1993).
    • (1993) Chem. Phys. , vol.98 , pp. 1293
    • Curtiss, L.1    Raghavachari, K.2    Pople, J.A.3
  • 25
    • 85037873454 scopus 로고    scopus 로고
    • The HOMO and LUMO eigenlevels stand for the highest occupied molecular orbital and the lowest unoccupied molecular orbital.
    • The HOMO and LUMO eigenlevels stand for the highest occupied molecular orbital and the lowest unoccupied molecular orbital.
  • 27
    • 85037878346 scopus 로고    scopus 로고
    • The binding energy is positive for systems that are bound, e.g., the cluster with an Si-H bond is bound relative to a cluster with an H in free space far from the (Formula presented) See Ref. 18 for more details. Note that we have also taken care to include zero point energies which we derive from our cluster calculations and Ref. 18
    • The binding energy is positive for systems that are bound, e.g., the cluster with an Si-H bond is bound relative to a cluster with an H in free space far from the (Formula presented) See Ref. 18 for more details. Note that we have also taken care to include zero point energies which we derive from our cluster calculations and Ref. 18.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.