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Volumn 130, Issue 50, 2008, Pages 16880-16889

Electronic evolution of poly(3,4-ethylenedioxythiophene) (PEDOT): From the isolated chain to the pristine and heavily doped crystals

Author keywords

[No Author keywords available]

Indexed keywords

ANODE MATERIALS; BANDGAP REDUCTIONS; BULK PHASIS; CARRIER EFFECTIVE MASSES; COMPLEX MORPHOLOGIES; CRYSTALLOGRAPHIC DATUMS; DENSITY FUNCTIONAL THEORY METHODS; DOPED CRYSTALS; DOPED STATES; ELECTRON EFFECTIVE MASSES; ELECTRONIC DEVICES; ETHYLENE DIOXYTHIOPHENE; EXPERIMENTAL STUDIES; GEOMETRIC STRUCTURES; HIGH MOBILITIES; HOLE EFFECTIVE MASSES; INDIUM TIN OXIDES; INTERCHAIN INTERACTIONS; MIRROR PLANES; ORGANIC CRYSTALS; POLYTHIOPHENE; RELATIVE MASSES; STRUCTURAL MODELS; SUBSTITUTED POLYTHIOPHENES; TOSYLATE; UNIT CELLS;

EID: 58049202978     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja806389b     Document Type: Article
Times cited : (163)

References (74)
  • 18
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    • 58049219352 scopus 로고    scopus 로고
    • CPMD, 3.9.2; IBM Corp and Max-Planck-Institut für Festkörperforschung Stuttgart: 2005.
    • CPMD, 3.9.2; IBM Corp and Max-Planck-Institut für Festkörperforschung Stuttgart: 2005.
  • 36
    • 58049192018 scopus 로고    scopus 로고
    • PWscf, 3.2.3; DEMOCRITOS National Simulation Center of INFM: 2007.
    • PWscf, 3.2.3; DEMOCRITOS National Simulation Center of INFM: 2007.
  • 50
    • 0037063502 scopus 로고    scopus 로고
    • MP2 calculations are known to be sensitive to the size of the basis set due to strong effects of the basis set superposition error (BSSE) on electron correlation. This BSSE in binding energy is large even for a very large basis set (Sinnokrot, M. O.; Valeev, E. F.; Sherrill, C. D. J. Am. Chem. Soc. 2002, 124, 10887-10893), and cannot be easily corrected in the case of intramolecular binding.
    • MP2 calculations are known to be sensitive to the size of the basis set due to strong effects of the basis set superposition error (BSSE) on electron correlation. This BSSE in binding energy is large even for a very large basis set (Sinnokrot, M. O.; Valeev, E. F.; Sherrill, C. D. J. Am. Chem. Soc. 2002, 124, 10887-10893), and cannot be easily corrected in the case of intramolecular binding.
  • 51
    • 0038774655 scopus 로고    scopus 로고
    • Interestingly, however, MP2/6-31G(d) gives intermolecular binding energies of benzene dimers in reasonable agreement with those obtained at MP2/6-311G(2d,2p) with corrections for BSSE (Jaffe, R. L.; Smith, G. D. J. Chem. Phys. 1996, 105, 2780-2788).
    • Interestingly, however, MP2/6-31G(d) gives intermolecular binding energies of benzene dimers in reasonable agreement with those obtained at MP2/6-311G(2d,2p) with corrections for BSSE (Jaffe, R. L.; Smith, G. D. J. Chem. Phys. 1996, 105, 2780-2788).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.