A density functional theory study of the reconstruction of gold (111) surfaces
We studied (p × √3) gold (111) surface reconstructions within the DFT/PW91 approximation. Our findings clearly show that the reconstruction is energetically favorable in unreconstructed surfaces equal to or larger than the unit cell of the final reconstructed surface. Reconstructions in surfaces sma...
- Autores:
- Tipo de recurso:
- Fecha de publicación:
- 2014
- Institución:
- Universidad Tecnológica de Bolívar
- Repositorio:
- Repositorio Institucional UTB
- Idioma:
- eng
- OAI Identifier:
- oai:repositorio.utb.edu.co:20.500.12585/9035
- Acceso en línea:
- https://hdl.handle.net/20.500.12585/9035
- Palabra clave:
- Gold
Density functional theory studies
Gold particles
Reconstructed surfaces
Sub nanometers
Type reconstruction
Unit cells
Repair
- Rights
- restrictedAccess
- License
- http://creativecommons.org/licenses/by-nc-nd/4.0/
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A density functional theory study of the reconstruction of gold (111) surfaces |
| title |
A density functional theory study of the reconstruction of gold (111) surfaces |
| spellingShingle |
A density functional theory study of the reconstruction of gold (111) surfaces Gold Density functional theory studies Gold particles Reconstructed surfaces Sub nanometers Type reconstruction Unit cells Repair |
| title_short |
A density functional theory study of the reconstruction of gold (111) surfaces |
| title_full |
A density functional theory study of the reconstruction of gold (111) surfaces |
| title_fullStr |
A density functional theory study of the reconstruction of gold (111) surfaces |
| title_full_unstemmed |
A density functional theory study of the reconstruction of gold (111) surfaces |
| title_sort |
A density functional theory study of the reconstruction of gold (111) surfaces |
| dc.subject.keywords.none.fl_str_mv |
Gold Density functional theory studies Gold particles Reconstructed surfaces Sub nanometers Type reconstruction Unit cells Repair |
| topic |
Gold Density functional theory studies Gold particles Reconstructed surfaces Sub nanometers Type reconstruction Unit cells Repair |
| description |
We studied (p × √3) gold (111) surface reconstructions within the DFT/PW91 approximation. Our findings clearly show that the reconstruction is energetically favorable in unreconstructed surfaces equal to or larger than the unit cell of the final reconstructed surface. Reconstructions in surfaces smaller than ∼2.95 nm in the [11̄0] direction are not more stable than the unreconstructed surface, and this may explain why (p × √3) type reconstructions have not been observed in subnanometer gold particles. We found that reconstructions with (22 × √3) and (23 × √3) unit cells, usually reported in experiments, are isoenergetic. © 2014 American Chemical Society. |
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2014 |
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2014 |
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2020-03-26T16:32:49Z |
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2020-03-26T16:32:49Z |
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Artículo |
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Journal of Physical Chemistry C; Vol. 118, Núm. 29; pp. 15624-15629 |
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19327447 |
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https://hdl.handle.net/20.500.12585/9035 |
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10.1021/jp411368v |
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Universidad Tecnológica de Bolívar |
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Repositorio UTB |
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35094573000 7003322749 |
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Journal of Physical Chemistry C; Vol. 118, Núm. 29; pp. 15624-15629 19327447 10.1021/jp411368v Universidad Tecnológica de Bolívar Repositorio UTB 35094573000 7003322749 |
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https://hdl.handle.net/20.500.12585/9035 |
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eng |
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Recurso electrónico |
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American Chemical Society |
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American Chemical Society |
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2020-03-26T16:32:49Z2020-03-26T16:32:49Z2014Journal of Physical Chemistry C; Vol. 118, Núm. 29; pp. 15624-1562919327447https://hdl.handle.net/20.500.12585/903510.1021/jp411368vUniversidad Tecnológica de BolívarRepositorio UTB350945730007003322749We studied (p × √3) gold (111) surface reconstructions within the DFT/PW91 approximation. Our findings clearly show that the reconstruction is energetically favorable in unreconstructed surfaces equal to or larger than the unit cell of the final reconstructed surface. Reconstructions in surfaces smaller than ∼2.95 nm in the [11̄0] direction are not more stable than the unreconstructed surface, and this may explain why (p × √3) type reconstructions have not been observed in subnanometer gold particles. We found that reconstructions with (22 × √3) and (23 × √3) unit cells, usually reported in experiments, are isoenergetic. © 2014 American Chemical Society.Recurso electrónicoapplication/pdfengAmerican Chemical Societyhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/restrictedAccessAtribución-NoComercial 4.0 Internacionalhttp://purl.org/coar/access_right/c_16echttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84905045699&doi=10.1021%2fjp411368v&partnerID=40&md5=ab4e8550e8c9dafe0869f4d081bf1d81A density functional theory study of the reconstruction of gold (111) surfacesinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArtículohttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_2df8fbb1GoldDensity functional theory studiesGold particlesReconstructed surfacesSub nanometersType reconstructionUnit cellsRepairTorres E.Dilabio G.A.Hammer, B., Norskøv, J.K., Why Gold Is the Noblest of All the Metals (1995) Nature, 376, pp. 238-240Love, J., Estroff, L., Kriebel, J., Nuzzo, R., Whitesides, G., Self-Assembled Monolayers of Thiolates on Metals as a Form of Nanotechnology (2005) Chem. 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B, 53, pp. 13133-13137Fiorentini, V., Methfessel, M., Extracting Convergent Surface Formation Energies from Slab Calculations (1998) J. Phys.: Condens. Matter, 10, p. 895Boettger, J.C., Smith, J.R., Birkenheuer, U., Rösch, N., Trickey, S.B., Sabin, J.R., Apell, S.P., Extracting Convergent Surface Formation Energies from Slab Calculations (1998) J. Phys.: Condens. Matter, 10, p. 893Frankcombe, T.J., Løvvik, O.M., The Crystal Structure and Surface Energy of NaAlH4: A Comparison of DFT Methodologies (2006) J. Phys. Chem. B, 110, pp. 622-630http://purl.org/coar/resource_type/c_6501THUMBNAILMiniProdInv.pngMiniProdInv.pngimage/png23941https://repositorio.utb.edu.co/bitstream/20.500.12585/9035/1/MiniProdInv.png0cb0f101a8d16897fb46fc914d3d7043MD5120.500.12585/9035oai:repositorio.utb.edu.co:20.500.12585/90352021-02-02 14:05:23.887Repositorio Institucional UTBrepositorioutb@utb.edu.co |