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Volumn 182, Issue 5, 2009, Pages 1171-1176

Transition alumina phases induced by heat treatment of boehmite: An X-ray diffraction and infrared spectroscopy study

Author keywords

Alpha alumina; Boehmite; Infrared spectroscopy; Transition aluminas; X ray diffraction

Indexed keywords

ALOOH; ALPHA ALUMINA; BOEHMITE; EXPERIMENTAL CONDITIONS; HIGH-TEMPERATURE OXIDATIONS; IR SPECTROSCOPIES; IR SPECTRUM; OXIDE LAYERS; STRUCTURAL EVOLUTIONS; THIN LAYERS; TRANSITION ALUMINAS; XRD;

EID: 67349181683     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2009.02.006     Document Type: Article
Times cited : (456)

References (18)
  • 18
    • 67349096766 scopus 로고    scopus 로고
    • Our preliminary calculations were performed using the Crystal 06 programme with the Hartree-Fock method and DFT correlation energy corrections. The B3LYP DFT correction and 85-11G (*) for aluminium, 88-31G (*) for oxygen atom basis sets were chosen as they give together accurate results for the calculation of vibrational properties on α-Al2O3. It is centre zone calculation, i.e. the frequencies are calculated at the Γ point of the Brillouin zone and the infrared intensities are evaluated through the Wannier functions obtained by localizing the crystalline orbitals
    • 3. It is centre zone calculation, i.e. the frequencies are calculated at the Γ point of the Brillouin zone and the infrared intensities are evaluated through the Wannier functions obtained by localizing the crystalline orbitals.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.