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Volumn 109, Issue 2, 2005, Pages 819-824

Chemisorption of barrelene on Si(100) from first principles calculations

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CHEMICAL BONDS; CHEMISORPTION; COMPLEXATION; DIMERS; MONOLAYERS; ORGANIC COMPOUNDS; THIN FILMS;

EID: 13244299291     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0466993     Document Type: Article
Times cited : (5)

References (30)
  • 11
    • 4243606192 scopus 로고
    • we have used the code CPMD, developed by Hutter, J., et al., at MPI für Festkörperforschung and IBM Research Laboratory
    • Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471; we have used the code CPMD, developed by Hutter, J., et al., at MPI für Festkörperforschung and IBM Research Laboratory.
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
    • Car, R.1    Parrinello, M.2
  • 20
    • 1242329035 scopus 로고    scopus 로고
    • Henkelman, G.; Uberuaga, B. P.; Jónsson, H. J. Chem. Phys. 2000, 113, 9901. Henkelman, G.; Jonsson, H. J. Chem. Phys. 2000, 113, 9978.
    • (2000) J. Chem. Phys. , vol.113 , pp. 9978
    • Henkelman, G.1    Jonsson, H.2
  • 21
    • 13244274688 scopus 로고    scopus 로고
    • http://www.sissa.it/sbraccia/gNEB.d/.
  • 24
    • 4243690324 scopus 로고    scopus 로고
    • The well-known "zwitterionic" diradical character of the surface Si dimer, with the lower Si atom of the buckled dimer characterized by a partial positive charge and the upper atom by a partial negative charge, has been explicitly verified in our study by generating the maximally localized Wannier functions which allow the total charge to be partitioned in a chemically transparent and unambiguous way; see: Marzari, N.; Vanderbilt, D. Phys. Rev. B 1997, 56, 12847. Silvestrelli, P. L.; Marzari, N.; Vanderbilt, D.; Parrinello, M. Solid State Commun. 1998, 107, 7.
    • (1997) Phys. Rev. B , vol.56 , pp. 12847
    • Marzari, N.1    Vanderbilt, D.2
  • 25
    • 0032066447 scopus 로고    scopus 로고
    • The well-known "zwitterionic" diradical character of the surface Si dimer, with the lower Si atom of the buckled dimer characterized by a partial positive charge and the upper atom by a partial negative charge, has been explicitly verified in our study by generating the maximally localized Wannier functions which allow the total charge to be partitioned in a chemically transparent and unambiguous way; see: Marzari, N.; Vanderbilt, D. Phys. Rev. B 1997, 56, 12847. Silvestrelli, P. L.; Marzari, N.; Vanderbilt, D.; Parrinello, M. Solid State Commun. 1998, 107, 7.
    • (1998) Solid State Commun. , vol.107 , pp. 7
    • Silvestrelli, P.L.1    Marzari, N.2    Vanderbilt, D.3    Parrinello, M.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.