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Formation of pyramidal structures through mixing gold and platinum atoms: the AuPt clusters with + = 10
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...
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| Published in: | RSC advances 2023-11, Vol.13 (47), p.32893-3293 |
|---|---|
| Main Authors: | , , , , , |
| Format: | Article |
| Language: | |
| Online Access: | Get full text |
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| Summary: | 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.
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. |
|---|---|
| ISSN: | 2046-2069 |
| DOI: | 10.1039/d3ra06000d |