Surface energetic and bonding characteristics of tetrahexahedral platinum nanocrystals enclosed by high-index facets |
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| Authors: | Wen Yu-Hu Zhang Yang Zhu Zi-Zhong Sun Shi-Gang |
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| Affiliation: | Department of Physics, and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005, China; State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China |
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| Abstract: | This paper uses a molecular static approach with amany-body potential to investigate the surface energetic and bondingcharacteristics of tetrahexahedral platinum nanocrystals enclosed byhigh-index facets such as 210, 310, 410,520 and 730. It mainly focuses on the effect ofcrystal size and surface Miller index on these characteristics. Theresults show that the surface energy and dangling bond densityincrease with decreasing diameter of tetrahexahedral nanocrystals andgenerally show an order of 210 > 730 >520 > 310 > 410. However, this order is notvalid at crystal sizes below 7~nm or so. The results of correspondingsurfaces are also presented for comparison. |
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| Keywords: | nanocrystal surface energy dangling bond molecularstatic calculation |
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