An investigation on the structures of Sc2B8 clusters by a combination of the genetic algorithm and density functional theory (GA-DFT) and its CO-adsorption | Zendy

Nguyen Minh Thao | Zendy; Nguyễn Thị Ngọc Trâm | Zendy; Nguyễn Thị Lan Hương | Zendy; Bui Tho Thanh | Zendy

Open Access

An investigation on the structures of Sc2B8 clusters by a combination of the genetic algorithm and density functional theory (GA-DFT) and its CO-adsorption

Author(s) -

Nguyen Minh Thao,

Nguyễn Thị Ngọc Trâm,

Nguyễn Thị Lan Hương,

Bui Tho Thanh

Publication year - 2021

Publication title -

vietnam journal of catalysis and adsorption

Language(s) - English

Resource type - Journals

ISSN - 0866-7411

DOI - 10.51316/jca.2021.030

Subject(s) - density functional theory , scandium , adsorption , cluster (spacecraft) , dissociation (chemistry) , molecule , computational chemistry , materials science , genetic algorithm , boron , chemistry , chemical physics , algorithm , computer science , mathematics , inorganic chemistry , mathematical optimization , organic chemistry , programming language

The structures of Sc2B8 were investigated by a combination of genetic algorithm (GA) with PBE functional (GA-DFT). Its CO-adsorption were studied by calculations with PBE functional. Many structures include local minimum and global minimum structures were determined. The structural parameters, relative energy, energetic properties, dissociation energy were reported. Results indicated that CO molecule can be adsorbed at many positions of these clusters. Scandium doped boron cluster can be used to produce materials that can treat CO gas by adsorption method.

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