Formation of pyramidal structures through mixing gold and platinum atoms: the Au x Pt y 2+ clusters with x + y = 10.

Autor: Nguyen-Ha BN; Laboratory for Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University Ho Chi Minh City Vietnam ngan.nguyenhabao@vlu.edu.vn minhtho.nguyen@vlu.edu.vn.; Faculty of Applied Technology, School of Technology, Van Lang University Ho Chi Minh City Vietnam., Phan Dang CT; Faculty of Natural Sciences, Duy Tan University Da Nang Vietnam.; Institute of Research and Development, Duy Tan University Da Nang Vietnam., Van Duong L; Faculty of Applied Technology, School of Technology, Van Lang University Ho Chi Minh City Vietnam.; Atomic Molecular and Optical Physics Research Group, Science and Technology Advanced Institute, Van Lang University Ho Chi Minh City Vietnam., Pham-Ho MP; Faculty of Chemical Engineering, Ho Chi Minh City University of Technology (HCMUT) 268 Ly Thuong Kiet Street, District 10 Ho Chi Minh City Vietnam.; Vietnam National University Ho Chi Minh City Linh Trung Ward, Thu Duc City Ho Chi Minh City Vietnam., Nguyen MT; Laboratory for Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University Ho Chi Minh City Vietnam ngan.nguyenhabao@vlu.edu.vn minhtho.nguyen@vlu.edu.vn.; Faculty of Applied Technology, School of Technology, Van Lang University Ho Chi Minh City Vietnam., Tam NM; Faculty of Basic Sciences, University of Phan Thiet 225 Nguyen Thong Phan Thiet City Binh Thuan Vietnam nmtam@upt.edu.vn.
Jazyk: angličtina
Zdroj: RSC advances [RSC Adv] 2023 Nov 08; Vol. 13 (47), pp. 32893-32903. Date of Electronic Publication: 2023 Nov 08 (Print Publication: 2023).
DOI: 10.1039/d3ra06000d
Abstrakt: The geometric and electronic structures of a small series of mixed gold and platinum Au x Pt y 2+ clusters, with x + y = 10, were investigated using quantum chemical methods. A consistent tetrahedral pyramid structure emerges, displaying two patterns of structural growth by a notable critical point at y = 5. This affects the clusters' electron population, chemical bonding, and stability. For the Pt-doped Au clusters with y values from 2 to 5, the bonds enable Pt atoms to assemble into symmetric line, triangle, quadrangle, and tetragonal pyramidal Pt y blocks, respectively. For the Au-doped Pt clusters, with larger values of y > 5, the structures are more relaxed and the d electrons of Pt atoms become delocalized over more centers, leading to lower symmetry structures. A certain aromaticity arising from delocalization of d electrons over the multi-center framework in the doped Pt clusters contributes to their stability, with Pt 10 2+ at y = 10 exhibiting the highest stability. While the ground electronic state of the neutral platinum atom [Xe]. 4f 14 5d 9 6s 1 leads to a triplet state ( 3 D 3 ), the total magnetic moments of Au x Pt y 2+ are large increasing steadily from 0 to 10 μB and primarily located on Pt atoms, corresponding to the increase of the number of Pt atoms from 0 to 10 and significantly enhancing the magnetic moments. An admixture of both Au and Pt atoms thus emerges as an elegant way of keeping a small pyramidal structure but bringing in a high and controllable magnetic moment.
Competing Interests: The authors declare no competing financial interest.
(This journal is © The Royal Society of Chemistry.)
Databáze: MEDLINE
Externí odkaz: