Vibrational Properties of Pd Nanocubes
The atomic disorder and the vibrational properties of Pd nanocubes have been studied through a combined use of X-ray diffraction and molecular dynamics simulations. The latter show that the trend of the mean square relative displacement as a function of the radius of the coordination shells is chara...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-04-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/9/4/609 |
| _version_ | 1818345827057270784 |
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| author | Alberto Flor Juan M. Feliu Chia-Kuang Tsung Paolo Scardi |
| author_facet | Alberto Flor Juan M. Feliu Chia-Kuang Tsung Paolo Scardi |
| author_sort | Alberto Flor |
| collection | DOAJ |
| description | The atomic disorder and the vibrational properties of Pd nanocubes have been studied through a combined use of X-ray diffraction and molecular dynamics simulations. The latter show that the trend of the mean square relative displacement as a function of the radius of the coordination shells is characteristic of the nanoparticle shape and can be described by a combined model: A correlated Debye model for the thermal displacement and a parametric expression for the static disorder. This combined model, supplemented by results of line profile analysis of the diffraction patterns collected at different temperatures (100, 200, and 300 K) can explain the observed increase in the Debye–Waller coefficient, and shed light on the effect of the finite domain size and of the atomic disorder on the vibrational properties of metal nanocrystals. |
| first_indexed | 2024-12-13T17:08:33Z |
| format | Article |
| id | doaj.art-1d39eb1a038e4f18b1210c69d12abfd6 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-12-13T17:08:33Z |
| publishDate | 2019-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-1d39eb1a038e4f18b1210c69d12abfd62022-12-21T23:37:36ZengMDPI AGNanomaterials2079-49912019-04-019460910.3390/nano9040609nano9040609Vibrational Properties of Pd NanocubesAlberto Flor0Juan M. Feliu1Chia-Kuang Tsung2Paolo Scardi3University of Trento, Department of Civil, Environmental and Mechanical Engineering, via Mesiano 77, 38123 Trento, ItalyInstitute of Electrochemistry, University of Alicante, Carretera de San Vicente del Raspeig s/n, 03690 Alicante, SpainBoston College, Merkert Chemistry Center, Department of Chemistry, 2609 Beacon St., Chestnut Hill, 02467 MA, USAUniversity of Trento, Department of Civil, Environmental and Mechanical Engineering, via Mesiano 77, 38123 Trento, ItalyThe atomic disorder and the vibrational properties of Pd nanocubes have been studied through a combined use of X-ray diffraction and molecular dynamics simulations. The latter show that the trend of the mean square relative displacement as a function of the radius of the coordination shells is characteristic of the nanoparticle shape and can be described by a combined model: A correlated Debye model for the thermal displacement and a parametric expression for the static disorder. This combined model, supplemented by results of line profile analysis of the diffraction patterns collected at different temperatures (100, 200, and 300 K) can explain the observed increase in the Debye–Waller coefficient, and shed light on the effect of the finite domain size and of the atomic disorder on the vibrational properties of metal nanocrystals.https://www.mdpi.com/2079-4991/9/4/609Vibrational properties of nanocrystalsmetal nanocrystalsnanocubesmean square displacementDebye–Waller coefficientX-ray diffractionmolecular dynamics |
| spellingShingle | Alberto Flor Juan M. Feliu Chia-Kuang Tsung Paolo Scardi Vibrational Properties of Pd Nanocubes Nanomaterials Vibrational properties of nanocrystals metal nanocrystals nanocubes mean square displacement Debye–Waller coefficient X-ray diffraction molecular dynamics |
| title | Vibrational Properties of Pd Nanocubes |
| title_full | Vibrational Properties of Pd Nanocubes |
| title_fullStr | Vibrational Properties of Pd Nanocubes |
| title_full_unstemmed | Vibrational Properties of Pd Nanocubes |
| title_short | Vibrational Properties of Pd Nanocubes |
| title_sort | vibrational properties of pd nanocubes |
| topic | Vibrational properties of nanocrystals metal nanocrystals nanocubes mean square displacement Debye–Waller coefficient X-ray diffraction molecular dynamics |
| url | https://www.mdpi.com/2079-4991/9/4/609 |
| work_keys_str_mv | AT albertoflor vibrationalpropertiesofpdnanocubes AT juanmfeliu vibrationalpropertiesofpdnanocubes AT chiakuangtsung vibrationalpropertiesofpdnanocubes AT paoloscardi vibrationalpropertiesofpdnanocubes |