tailieunhanh - An investigating on the structures of Sc2Ge6 − cluster and its CO adsorption by quantum chemical calculation

This global minimum structure has the shape of a tetragonal bipyramid having two Sc atoms at two tops of pyramids binding with one edge of Ge-Ge. The ground electronic state of the global minimum isomer is the 2B2 state in the C2v symmetry. The most stable isomer of Sc2Ge6 − has been used to study the CO adsorption. The calculated results indicate that the Sc2Ge6 − cluster has a good interaction with the CO molecule. The adsorption positions are around the Sc atom with two stable models include adsorbing the C atom and adsorbing both the C and O atoms of the CO molecule. | Cite this paper Vietnam J. Chem. 2023 61 S1 30-36 Research article DOI An investigating on the structures of Sc2Ge6 cluster and its CO adsorption by quantum chemical calculation Nguyen Minh Thao1 2 3 Bui Tho Thanh1 2 Phan Trung Cang3 Ly Huy Hoang3 Ho Sy Linh3 Bui Van Thang3 Dang Thi Thu Lieu3 Pham Minh Xuan3 Nguyen Thi Lan Huong4 Nguyen Thi Ngoc Tram5 1 Department of Physical Chemistry Faculty of Chemistry University of Science Vietnam National University Ho Chi Minh City 227 Nguyen Van Cu District 5 Ho Chi Minh City 70000 Viet Nam 2 Vietnam National University Ho Chi Minh City Linh Trung Ward Thu Duc City Ho Chi Minh City 70000 Viet Nam 3 Dong Thap University 783 Pham Huu Lau Ward 6 Cao Lanh city Dong Thap province 81000 Viet Nam 4 Ho Chi Minh University of Natural Resources and Environment 236 Le Van Sy Ward 1 Tan Binh District Ho Chi Minh City 70000 Viet Nam 5 Tra Vinh University 126 Nguyen Thien Thanh Ward 5 Tra Vinh city Tra Vinh province 87000 Viet Nam Submitted November 20 2022 Revised March 8 2023 Accepted March 20 2023 Abstract The structures of the Sc2Ge6 cluster and its CO adsorption have been computational investigated. The density functional theory and couple cluster calculation are used to gether with the genetic algorithm in determine the minimum structures. This global minimum structure has the shape of a tetragonal bipyramid having two Sc atoms at two tops of pyramids binding with one edge of Ge-Ge. The ground electronic state of the global minimum isomer is the 2B2 state in the C2v symmetry. The most stable isomer of Sc2Ge6 has been used to study the CO adsorption. The calculated results indicate that the Sc2Ge6 cluster has a good interaction with the CO molecule. The adsorption positions are around the Sc atom with two stable models include adsorbing the C atom and adsorbing both the C and O atoms of the CO molecule. Scandium doped germanium cluster can be used to produce materials that can treat CO gas by adsorption .