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Molecular dynamics simulation of the crystallization of a liquid gold nanoparticle |
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| Authors: | Jae-Hyeok Shim Seung-Cheol Lee Byeong-Joo Lee Jin-Yoo Suh Young Whan Cho |
| Institution: | a Nano-Materials Research Center, Materials Science and Technology Division, Korea Institute of Science and Technology, Hawolgokdong 36-1, Seongbuk-ku, Seoul 136-791, South Korea b Future Technology Research Division, Korea Institute of Science and Technology, Seoul 136-791, South Korea c Department of Materials Science and Engineering, Pohang University of Science and Technology, Pohang 790-784, South Korea |
| Abstract: | Molecular dynamics simulation of the crystallization behavior of a liquid gold (Au) nanoparticle, about 4 nm in diameter, on cooling has been carried out based on the modified embedded-atom-method potential. With decreasing cooling rate, the final structure of the particle changes from amorphous to crystalline via icosahedron-like structure. While the outer shell of the icosahedron-like particle shows crystalline feature with {1 1 1}-like facets, the inner core remains amorphous. It is found that the structure of the fully crystallized particle is polycrystalline face-centered cubic (fcc). The fcc structure of the gold nanoparticle is proved energetically the most stable form. |
| Keywords: | A1 Computer simulation A1 Surface structure B1 Metals B1 Nanomaterials |
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