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Volumn 100, Issue 43, 1996, Pages 17327-17333

Density functional study of polythiophene derivatives

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001165749     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp962106f     Document Type: Article
Times cited : (43)

References (54)
  • 24
    • 0003716563 scopus 로고    scopus 로고
    • Program: QCPE 455, Quantum Chemistry Program Exchange; Indiana University: Bloomington, IN
    • Program: Stewart, J. P. P. MOPAC (V6.0); A General Molecular Orbital Package; QCPE 455, Quantum Chemistry Program Exchange; Indiana University: Bloomington, IN.
    • MOPAC (V6.0); A General Molecular Orbital Package
    • Stewart, J.P.P.1
  • 29
    • 33748609263 scopus 로고    scopus 로고
    • note
    • In ref 23 we used a lower plane wave kinetic energy cutoff of 20 hartrees. For PTh and PITN this suffices to converge the geometry on a scale of 0.02 Å and the band gaps on a scale of 0.1 eV. However, for nitrogen, and especially in order to obtain a well-converged N-N bond length, the cutoff has to be increased to 30 hartrees.
  • 34
    • 0039449337 scopus 로고
    • Adv. Mater. 1993, 5, 896.
    • (1993) Adv. Mater. , vol.5 , pp. 896
  • 44
    • 33748618601 scopus 로고    scopus 로고
    • Unpublished results
    • Tol, A. Unpublished results.
    • Tol, A.1
  • 47
    • 0001160675 scopus 로고
    • Baraff, G. A.; Schlüter, M. Phys. Rev. B 1984, 30, 3460. This procedure is often referred to as a scissors operator because one can think of it as cutting the band structure through the band gap and moving the conduction bands rigidly upward.
    • (1984) Phys. Rev. B , vol.30 , pp. 3460
    • Baraff, G.A.1    Schlüter, M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.