Calculations on the structures of ScGenSc0/- (n=3,4) clusters
نویسندگان
چکیده
The structures of SiGenSc0/− (n = 3, 4) clusters were investigated by a combination quantum chemical calculations, including the genetic algorithm (GA), Perdew-Burke-Ernzerhof PBE functional, and coupled- cluster calculations (CCSD(T)). geometrical structure, relative energy, harmonic vibrational frequency, adiabatic detachment energies reported. functional is in good agreement with CCSD(T) method. stable structure have low spin multiplicity. larger can be formed adsorbing atom into smaller cluster. obtained results contribute to orientation nanomaterial formation for gas adsorption.
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ژورنال
عنوان ژورنال: T?p chí Khoa h?c ??i h?c ??ng Tháp
سال: 2023
ISSN: ['0866-7675']
DOI: https://doi.org/10.52714/dthu.11.5.2022.979