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The binary aluminum scandium clusters AlScwithx+y= 13: when is the icosahedron retained?

RSC Advances, ISSN: 2046-2069, Vol: 11, Issue: 63, Page: 40072-40084
2021
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Article Description

Geometrical and electronic structures of the 13-atom clusters AlScwithx+y= 13, as well as their thermodynamic stabilities were investigated using DFT calculations. Both anionic and neutral isomers of AlScwere found to retain an icosahedral shape of both Aland Scsystems 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 AlScclusters is insignificantly altered as the numberygoes from 0 to 7 and then steadily decreases whenyattains the 7-13 range. Increase of the Sc atom number also reduces the electron affinities of the binary AlScclusters, and thus they gradually lose the superhalogen characteristics with respect to the pure Al

Bibliographic Details

Cuong, Ngo Tuan; Mai, Nguyen Thi; Tung, Nguyen Thanh; Lan, Ngo Thi; Duong, Long Van; Nguyen, Minh Tho; Tam, Nguyen Minh

Royal Society of Chemistry (RSC)

Chemistry; Chemical Engineering

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