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Theoretical study of structures of Ga5N5 cluster

✍ Scribed by Bin Song; Pei-lin Cao


Book ID
108443277
Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
136 KB
Volume
306
Category
Article
ISSN
0375-9601

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✍ J. M. Martínez-Magadán; A. Cuán; M. Castro 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 426 KB 👁 2 views

We present a theoretical analysis for the interaction of the n-heptane molecule with an HZSM-5 zeolite, modeled as a ring structure. The Turbomole program, which is a density functional theory based method, was used. Quantum mechanical Ž . QM calculations were all-electron using the gradient-correct