Calculations on the structures of ScGenSc0/- (n = 3, 4) clusters

Minh Thao Nguyen1,2, , Tho Thanh Bui2, Sy Thang Ho3, Van Hung Nguyen1, Huu Nghi Nguyen4
1 IT and Lab Center, Dong Thap University, Vietnam
2 University of Science, Vietnam National University Ho Chi Minh City, Vietnam
3 Graduate Studies Office, Dong Thap University, Vietnam
4 Center for Training Partnership and Professional Development, Dong Thap University, Vietnam

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Abstract

The structures of ScGenSc0/- (n = 3, 4) clusters were investigated by a combination of quantum chemical calculations, including the genetic algorithm (GA), the Perdew-Burke-Ernzerhof PBE functional, and coupled- cluster calculations (CCSD(T)). The geometrical structure, relative energy, harmonic vibrational frequency, adiabatic detachment energies were reported. The PBE functional is in good agreement with the CCSD(T) method. The stable structure of the SiGenSc0/− (n = 3, 4) clusters have a low spin multiplicity. The larger cluster can be formed by adsorbing the atom into the smaller cluster. The obtained results can contribute to the orientation of the nanomaterial formation for gas adsorption.

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References

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