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Volumn 109, Issue 23, 2005, Pages 11414-11419

Characterization of paramagnetic species in N-doped TiO 2 powders by EPR spectroscopy and DFT calculations

Author keywords

[No Author keywords available]

Indexed keywords

EDGE SHIFT; PARAMAGNETIC SPECIES; RATIONALIZATION; SOL-GEL SYNTHESIS;

EID: 21644436465     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp051756t     Document Type: Article
Times cited : (1004)

References (39)
  • 37
    • 21644448846 scopus 로고    scopus 로고
    • note
    • The band gap is not underestimated when hybrid functionals are used; for example, the computed gap is 3.9 eV with the B3LYP functional. However, the energies of the N 2p states are not significantly different when using B3LYP: 0.10 eV (vs 0.14 eV with PBE) and 0.64 eV (vs 0.73 eV with PBE) for substitutional and interstitial nitrogen, respectively.
  • 39
    • 21644465893 scopus 로고    scopus 로고
    • note
    • For the rutile polymorph, geometry optimizations have been obtained at a low-symmetry k-point.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.