메뉴 건너뛰기




Volumn 125, Issue 44, 2003, Pages 13334-13335

Spin Crossover of Spiro-Biphenalenyl Neutral Radical Molecular Conductors

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE DERIVATIVE; SPIRO COMPOUND;

EID: 0242267596     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja038038+     Document Type: Article
Times cited : (52)

References (25)
  • 3
    • 0242339475 scopus 로고    scopus 로고
    • in press
    • It is essential to use an appropriate level of theory and basis set to obtain reliable intermolecular level splittings, see: Huang, J.; Kertesz, M. J. Phys. Chem. B 2003, 107, in press.
    • (2003) J. Phys. Chem. B. , vol.107
    • Huang, J.1    Kertesz, M.2
  • 10
    • 0242339472 scopus 로고    scopus 로고
    • Parallel Quantum Solutions, 2013 Green Acres Road, Fayetteville AR
    • PQS version 2.3, Parallel Quantum Solutions, 2013 Green Acres Road, Fayetteville, AR.
    • PQS Version 2.3
  • 21
    • 12844286241 scopus 로고
    • (b) Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558; using PW91PW91 functionals together with Vanderbilt-type (Vanderbilt, D. Phys. Rev. B 1990, 41, 7892) ultrasoft pseudopotentials (Kresse, G.; Hafner, J. J. Phys.: Condens. Matter 1994, 6, 8245). Cutoff energy was 286.7 eV.
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 22
    • 20544463457 scopus 로고
    • (b) Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558; using PW91PW91 functionals together with Vanderbilt-type (Vanderbilt, D. Phys. Rev. B 1990, 41, 7892) ultrasoft pseudopotentials (Kresse, G.; Hafner, J. J. Phys.: Condens. Matter 1994, 6, 8245). Cutoff energy was 286.7 eV.
    • (1990) Phys. Rev. B , vol.41 , pp. 7892
    • Vanderbilt, D.1
  • 23
    • 0028763270 scopus 로고
    • (b) Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558; using PW91PW91 functionals together with Vanderbilt-type (Vanderbilt, D. Phys. Rev. B 1990, 41, 7892) ultrasoft pseudopotentials (Kresse, G.; Hafner, J. J. Phys.: Condens. Matter 1994, 6, 8245). Cutoff energy was 286.7 eV.
    • (1994) J. Phys.: Condens. Matter , vol.6 , pp. 8245
    • Kresse, G.1    Hafner, J.2
  • 24
    • 0001052674 scopus 로고    scopus 로고
    • The band structure is presented along several directions, see for example: Puschnig, P.; Ambrosch-Draxl, C. Phys. Rev. B 1999, 60, 7891.
    • (1999) Phys. Rev. B , vol.60 , pp. 7891
    • Puschnig, P.1    Ambrosch-Draxl, C.2
  • 25
    • 0242370844 scopus 로고    scopus 로고
    • note
    • A direct gap of 0.14 eV is found along the Z-U line, but the density of states (DOS) indicates a larger peak-to-peak gap of 0.26 eV.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.