Programme

P.37 -- Poster, VCTP-47

Date: Thursday, 4 August 2022

Time: 08:30 - 10:00

Stability, geometrical and electronic structures of the mixed aluminum – scandium clusters AlxScy, with x + y = 13

Ngo Tuan Cuong (1), Nguyen Thi Mai (2), Ngo Thi Lan (2), Thu Thi Phung (2), Nguyen Thanh Tung (2), Long Van Duong (3), Minh Tho Nguyen (4), Nguyen Minh Tam (5,6)

(1) Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Hanoi, Vietnam (2) Institute of Materials Science and Graduate University of Science and Technology, Vietnam Academy of Science and Technology, Hanoi, Vietnam (3) Institute for Computational Science and Technology (ICST), Quang Trung SoftwareCity, Ho Chi Minh City, Vietnam (4) Department of Chemistry, KU Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium (5) Laboratory of Theoretical and Computational Biophysics, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam. (6) Faculty of Pharmacy, Ton Duc Thang University, Ho Chi Minh City, Vietnam

Geometrical and electronic structures of 13-atom clusters AlxScy, with x + y = 13, as well as their thermodynamic stabilities were investigated using DFT calculations. The results reveal that both anionic and neutral isomers of AlxScy favor the icosahedral shapes in which Sc atoms locate at exohedral positions of icosahedral cage to maximize the stronger bonds Al-Al and Sc-Al instead of the weaker one Sc-Sc. NBO analyses were applied to examine the electronic configurations and rationalize the high electron spin multiplicities of the clusters having more than three Sc atoms. The obtained results proved that the spatial orbitals of the SOMOs are the molecular orbitals belonging to the irreducible representations of the symmetry point group of the clusters studied. The evaluation of the average binding energy showed that the thermodynamic stability of AlxScy clusters alters insignificantly as y goes from 0 to 7 and then decrease steadily with y in the 7 – 13 range. Moreover, increasing the number of Sc atoms also causes the electron affinity of the AlxScy clusters to be reduced and thus they loss the halogen characteristics in comparison with the pure Al13.

Presenter: Nguyen Minh Tam