Abstract
Geometrical and electronic structures of the 13-atom clusters AlxScy with x + y = 13, as well as their thermodynamic stabilities were investigated using DFT calculations. Both anionic and neutral isomers of AlxScy were found to retain an icosahedral shape of both Al13 and Sc13 systems in which an Al atom occupies the endohedral central position of the icosahedral cage, irrespective of the number of Al atoms present. Such a phenomenon occurs to maximize the number of stronger Al–Al and Sc–Al bonds instead of the weaker Sc–Sc bonds. NBO analyses were applied to examine their electron configurations and rationalize the large number of open shells and thereby high multiplicities of the mixed clusters having more than three Sc atoms. The SOMOs are the molecular orbitals belonged to the irreducible representations of the symmetry point group of the clusters studied, rather than to the cluster electron shells. Evaluation of the average binding energies showed that the thermodynamic stability of AlxScy clusters is insignificantly altered as the number y goes from 0 to 7 and then steadily decreases when y attains the 7–13 range. Increase of the Sc atom number also reduces the electron affinities of the binary AlxScy clusters, and thus they gradually lose the superhalogen characteristics with respect to the pure Al13.
Highlights
During the last four decades, a very large number of both experimental and theoretical studies on atomic clusters were reported with the aim to understand their novel physical and chemical properties as well as to emphasize their abilities to be used for new promising technological applications.[1]
Many investigations found that various clusters formed by 13 atoms, including both homonuclear and heteronuclear derivatives, exist in an icosahedral shape and have interesting physicochemical properties that could lead to signi cant aFaculty of Chemistry, Center for Computational Science, Hanoi National University of Education, Hanoi, Vietnam bInstitute of Materials Science and Graduate University of Science and Technology, Vietnam Academy of Science and Technology, 18 Hoang Quoc, Hanoi Vietnam cDepartment of Physics and Technology, Thai Nguyen University of Science, Thai Nguyen, Vietnam dInstitute for Computational Science and Technology (ICST), Quang Trung So ware City, Ho Chi Minh City, Vietnam eDepartment of Chemistry, KU Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium fComputational Chemistry Research Group, Ton Duc Thang University, Ho Chi Minh City, Vietnam
As for a convention, the S.x.y.Z label is used to denote the isomers in which S 1⁄4 a and n stand for an anionic state and its corresponding neutral with a similar geometrical shape, respectively, x being the number of Al atoms and y the number of Sc atoms, and Z 1⁄4 A, B, C. referring to the isomers with an 40076 | RSC Adv., 2021, 11, 40072–40084
Summary
During the last four decades, a very large number of both experimental and theoretical studies on atomic clusters were reported with the aim to understand their novel physical and chemical properties as well as to emphasize their abilities to be used for new promising technological applications.[1] The atomic clusters possessing high symmetry geometries have o en attracted more attention, in part due to the fact that they are expected to have an enhanced stability along with appealing features. For the doped aluminum Al12X2À, while the beryllium, X 1⁄4 Be, sits at the center of an aluminum icosahedral cage due to its small atomic radius, the remaining dopants with
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