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Volumn 107, Issue 16, 2003, Pages 3820-3823

STM study of multiple bonding configurations and mechanism of 1,3-cyclohexadiene attachment on Si(100)-2 × 1

Author keywords

[No Author keywords available]

Indexed keywords

DIMERS; IMAGE ANALYSIS; REACTION KINETICS; SCANNING TUNNELING MICROSCOPY; SURFACE STRUCTURE; THERMODYNAMICS;

EID: 2342435466     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp027632n     Document Type: Article
Times cited : (48)

References (19)
  • 10
    • 0037051030 scopus 로고    scopus 로고
    • and references therein
    • Bent, S. F. Surf. Sci. 2002, 500, 879, and references therein.
    • (2002) Surf. Sci. , vol.500 , pp. 879
    • Bent, S.F.1
  • 13
    • 0347252670 scopus 로고    scopus 로고
    • Computational details: Relaxation was performed using Cambridge Serial Total Energy Package (CASTEP). Milman, V.; Winkler, B.; White, J. A.; Pickard, C. J.; Payne, M. C.; Akhmatskaya, E. V.; Nobes, R. H. Int. J. Quantum Chem. 2000, 77, 895. In the full DFT slab calculations, slabs were six Si layers deep, with only the bottom two layers fixed at their bulk positions. Dangling bonds were terminated with hydrogen atoms and were also fixed. Each slab contained small supercells one dimer row wide and three dimers long, with the exception of geometry optimization of the interrow species. For the electron exchange-correlation interaction, the generalized gradient approximation (GGA) functional was used with Perdew-Zunger parametrization:
    • (2000) Int. J. Quantum Chem. , vol.77 , pp. 895
    • Milman, V.1    Winkler, B.2    White, J.A.3    Pickard, C.J.4    Payne, M.C.5    Akhmatskaya, E.V.6    Nobes, R.H.7
  • 14
    • 26144450583 scopus 로고
    • Perdew, J. P.; Zunger, A. Phys. Ref. B 1981, 23, 5048. Ultrasoft pseudopotentials were used for Si, C, and H atoms, and plane waves up to 230 eV were included in the basis set. Total energies calculated using the described parameters have an accuracy of ±5 meV.
    • (1981) Phys. Ref. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 18
    • 84906375969 scopus 로고    scopus 로고
    • note
    • Error calculation based on analysis of 12 high-resolution images of ∼30 nm × 30 nm each.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.