# Structural and electronic properties of Au{sub n−x}Pt{sub x} (n = 2–14; x ⩽ n) clusters: The density functional theory investigation

## Abstract

The structural evolutions and electronic properties of bimetallic Au{sub n–x}Pt{sub x} (n = 2–14; x ⩽ n) clusters are investigated by using the density functional theory (DFT) with the generalized gradient approximation (GGA). The monatomic doping Au{sub n–1}Pt clusters are emphasized and compared with the corresponding pristine Au{sub n} clusters. The results reveal that the planar configurations are favored for both Au{sub n–1}Pt and Au{sub n} clusters with size up to n = 13, and the former often employ the substitution patterns based on the structures of the latter. The most stable clusters are Au{sub 6} and Au{sub 6}Pt, which adopt regular planar triangle (D{sub 3h}) and hexagon-ring (D{sub 6h}) structures and can be regarded as the preferential building units in designing large clusters. For Pt-rich bimetallic clusters, their structures can be obtained from the substitution of Pt atoms by Au atoms from the Pt{sub n} structures, where Pt atoms assemble together and occupy the center yet Au atoms prefer the apex positions showing a segregation effect. With respect to pristine Au clusters, Au{sub n}Pt clusters exhibit somewhat weaker and less pronounced odd-even oscillations in the highest occupied and lowest unoccupied molecular-orbital gaps (HOMO-LUMO gap), electron affinity (EA), and ionizationmore »

- Authors:

- Publication Date:

- OSTI Identifier:
- 22250847

- Resource Type:
- Journal Article

- Journal Name:
- AIP Advances

- Additional Journal Information:
- Journal Volume: 4; Journal Issue: 3; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2158-3226

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 36 MATERIALS SCIENCE; AFFINITY; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; HYBRIDIZATION; INTERACTIONS; MOLECULAR ORBITAL METHOD; OSCILLATIONS; SEGREGATION

### Citation Formats

```
Yuan, H. K., Kuang, A. L., Tian, C. L., and Chen, H., E-mail: chenh@swu.edu.cn.
```*Structural and electronic properties of Au{sub n−x}Pt{sub x} (n = 2–14; x ⩽ n) clusters: The density functional theory investigation*. United States: N. p., 2014.
Web. doi:10.1063/1.4869019.

```
Yuan, H. K., Kuang, A. L., Tian, C. L., & Chen, H., E-mail: chenh@swu.edu.cn.
```*Structural and electronic properties of Au{sub n−x}Pt{sub x} (n = 2–14; x ⩽ n) clusters: The density functional theory investigation*. United States. doi:10.1063/1.4869019.

```
Yuan, H. K., Kuang, A. L., Tian, C. L., and Chen, H., E-mail: chenh@swu.edu.cn. Sat .
"Structural and electronic properties of Au{sub n−x}Pt{sub x} (n = 2–14; x ⩽ n) clusters: The density functional theory investigation". United States. doi:10.1063/1.4869019.
```

```
@article{osti_22250847,
```

title = {Structural and electronic properties of Au{sub n−x}Pt{sub x} (n = 2–14; x ⩽ n) clusters: The density functional theory investigation},

author = {Yuan, H. K. and Kuang, A. L. and Tian, C. L. and Chen, H., E-mail: chenh@swu.edu.cn},

abstractNote = {The structural evolutions and electronic properties of bimetallic Au{sub n–x}Pt{sub x} (n = 2–14; x ⩽ n) clusters are investigated by using the density functional theory (DFT) with the generalized gradient approximation (GGA). The monatomic doping Au{sub n–1}Pt clusters are emphasized and compared with the corresponding pristine Au{sub n} clusters. The results reveal that the planar configurations are favored for both Au{sub n–1}Pt and Au{sub n} clusters with size up to n = 13, and the former often employ the substitution patterns based on the structures of the latter. The most stable clusters are Au{sub 6} and Au{sub 6}Pt, which adopt regular planar triangle (D{sub 3h}) and hexagon-ring (D{sub 6h}) structures and can be regarded as the preferential building units in designing large clusters. For Pt-rich bimetallic clusters, their structures can be obtained from the substitution of Pt atoms by Au atoms from the Pt{sub n} structures, where Pt atoms assemble together and occupy the center yet Au atoms prefer the apex positions showing a segregation effect. With respect to pristine Au clusters, Au{sub n}Pt clusters exhibit somewhat weaker and less pronounced odd-even oscillations in the highest occupied and lowest unoccupied molecular-orbital gaps (HOMO-LUMO gap), electron affinity (EA), and ionization potential (IP) due to the partially released electron pairing effect. The analyses of electronic structure indicate that Pt atoms in AuPt clusters would delocalize their one 6s and one 5d electrons to contribute the electronic shell closure. The sp-d hybridizations as well as the d-d interactions between the host Au and dopant Pt atoms result in the enhanced stabilities of AuPt clusters.},

doi = {10.1063/1.4869019},

journal = {AIP Advances},

issn = {2158-3226},

number = 3,

volume = 4,

place = {United States},

year = {2014},

month = {3}

}