| Download | - View accepted manuscript: A density functional theory study of the reconstruction of gold (111) surfaces (PDF, 871 KiB)
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| DOI | Resolve DOI: https://doi.org/10.1021/jp411368v |
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| Author | Search for: Torres, Edmanuel; Search for: Dilabio, Gino A.1 |
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| Affiliation | - National Research Council of Canada. Security and Disruptive Technologies
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| Format | Text, Article |
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| Subject | Gold; Density functional theory studies; Gold particles; Reconstructed surfaces; Sub nanometers; Type reconstruction; Unit cells; Repair |
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| Abstract | 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. |
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| Publication date | 2014-07-04 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 21272796 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 40c87798-c5dd-4417-be28-be508c6f66e9 |
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| Record created | 2014-12-03 |
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| Record modified | 2020-06-04 |
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