Publication:
Formation of pyramidal structures through mixing gold and platinum atoms: the AuxPty2+ clusters with x + y = 10†
Formation of pyramidal structures through mixing gold and platinum atoms: the AuxPty2+ clusters with x + y = 10†
| dc.contributor.author | Bao Ngan Nguyen Ha, Cam Tu Phan Dang, Long Van Duong, My Phuong Pham Ho, Minh Tho Nguyen, Nguyen Minh Tam | |
| dc.date.accessioned | 2023-12-19T02:00:35Z | |
| dc.date.available | 2023-12-19T02:00:35Z | |
| dc.date.issued | 2023 | |
| dc.description.abstract | The geometric and electronic structures of a small series of mixed gold and platinum AuxPty2+ 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 Pty 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 Pt102+ at y = 10 exhibiting the highest stability. While the ground electronic state of the neutral platinum atom [Xe]. 4f145d96s1 leads to a triplet state (3D3), the total magnetic moments of AuxPty2+ 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. | |
| dc.identifier.uri | http://repository.vlu.edu.vn:443/handle/123456789/11107 | |
| dc.language.iso | en_US | |
| dc.relation.ispartof | Royal Society of Chemistry | |
| dc.relation.issn | 32893-32903 | |
| dc.subject | Formation | |
| dc.subject | pyramidal structures | |
| dc.subject | platinum atoms | |
| dc.title | Formation of pyramidal structures through mixing gold and platinum atoms: the AuxPty2+ clusters with x + y = 10† | |
| dc.type | Resource Types::text::journal::journal article | |
| dspace.entity.type | Publication | |
| oairecerif.author.affiliation | #PLACEHOLDER_PARENT_METADATA_VALUE# |
Files
Original bundle
1 - 1 of 1