Study on Chromium-Containing Aluminophosphate CrAPO-5 via Density Functional Theory

Various structures of CrAPO‐5 clusters are studied via density functional B3LYP exchange‐correlation method. The optimized structures are compared with data from X‐ray absorption. Their total energies and atomic net charges are also analyzed. Results indicate that the substitution of the aluminum si...

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Veröffentlicht in:	Journal of the Chinese Chemical Society (Taipei) 2008-02, Vol.55 (1), p.29-38
Hauptverfasser:	Cheng, Hsiu-Yao, Chang, Jung-Tzu
Format:	Artikel
Sprache:	eng
Schlagworte:	AFI B3LYP method CrAPO-5 Density functional theory TDDFT
Online-Zugang:	Volltext
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