四面体
晶体孪晶
化学物理
材料科学
结晶学
密度泛函理论
纳米颗粒
金属
动力学
胶体金
纳米技术
化学
计算化学
物理
冶金
微观结构
经典力学
作者
El yakout El koraychy,Cesare Roncaglia,Diana Nelli,Manuella Cerbelaud,Riccardo Ferrando
出处
期刊:Nanoscale horizons
[Royal Society of Chemistry]
日期:2022-01-01
卷期号:7 (8): 883-889
被引量:34
摘要
The growth pathways from tetrahedral to multiply twinned gold nanoparticles in the gas phase are studied by molecular dynamics simulations supported by density functional theory calculations. Our results show that the growth from a tetrahedron to a multiple twin can take place by different pathways: directly from a tetrahedron to a decahedron (Th → Dh pathway), directly from a tetrahedron to an icosahedral fragment (Th → Ih), and from a tetrahedron to an icosahedron passing through an intermediate decahedron (Th → Dh → Ih). The simulations allow to determine the key atomic-level growth mechanism at the origin of twinning in metal nanoparticles. This mechanism is common to all these pathways and starts from the preferential nucleation of faulted atomic islands in the vicinity of facet edges, leading to the formation and stabilization of twin planes and of fivefold symmetry axes.
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