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Structure and Energetic of Bn (n = 2–12) Clusters: Electronic Structure Calculations
Atis, Murat; Özdoğan, Cem; Güvenç, Ziya B. (Wiley, 2007)The electronic and geometric structures, total and binding energies, first and second energy differences, harmonic frequencies, point symmetries, and highest occupied molecular orbital-lowest unoccupied molecular orbital ...