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OALib Journal期刊
ISSN: 2333-9721
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Theoretical Predictions on the Structures and Properties ofthe (Br2BN3)n(n=14) Clusters
Keywords: (Br2BN3)n(n=14),densityfunctionaltheory(DFT),structuralfeature,IRspectra,thermodynamicpropertiesdoi10.3969/j.issn.10018395.2010.05.020
Abstract:
Theclusters(Br2BN3)n(n=14)havebeenoptimizedattheB3LYP/6311+G*level.Thestructuresandpropertiesareobtained.AllthecyclicclusterscontainB—N—Blinkage.Therelationshipsbetweengeometricalparametersanddegreeofpolymerizationnaredi
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