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Volumn 76, Issue 1-3, 1996, Pages 213-216

A theoretical study of polysquaraines

Author keywords

Polysquaraines; Small band gaps; Theoretical study

Indexed keywords

DYES; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; ENERGY GAP; MOLECULAR STRUCTURE; SEMICONDUCTING POLYMERS; SUBSTITUTION REACTIONS;

EID: 0029752331     PISSN: 03796779     EISSN: None     Source Type: Journal    
DOI: 10.1016/0379-6779(95)03455-S     Document Type: Article
Times cited : (21)

References (11)
  • 7
    • 0000582495 scopus 로고
    • G. Brocks, J. Chem. Phys., 102 (1995) 2522. The basis set, used to expand the electronic wave functions, consists of plane waves. All plane waves are included up to a kinetic energy cutoff of 30 hartrees. The Brillouin zone sampling density is equivalent with 1 k-point per 16 Å unit cell along the direction of the polymer axis. We estimate the error bar (due to incompleteness of the basis set) on the LDA band gap to be 0.1 eV.
    • (1995) J. Chem. Phys. , vol.102 , pp. 2522
    • Brocks, G.1
  • 8
    • 0004940389 scopus 로고
    • G. Brocks, P.J. Kelly and R. Car, Synth. Met., 55-57 (1993) 4343. Note that we are comparing the calculated band gap of the single polymer chain with the measured optical gap of the solid-state material.
    • (1993) Synth. Met. , vol.55-57 , pp. 4343
    • Brocks, G.1    Kelly, P.J.2    Car, R.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.