Antúnez-García Joel, Mejía-Rosales Sergio, Pérez-Tijerina Eduardo, Montejano-Carrizales Juan Martín, José-Yacamán Miguel
CICFIM, Facultad de Ciencias Físico-Matemáticas, Universidad Autónoma de Nuevo León, San Nicol´as de los Garza, N.L. 66450, Mexico.
Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Ensenada, B.C. 22800, Mexico.
Materials (Basel). 2011 Jan 28;4(2):368-379. doi: 10.3390/ma4020368.
We study the assembling of small gold clusters subject to collisions and close contact coalescence by using molecular dynamics simulations to simulate events that occur typically in the sputtering process of synthesis. Our results support the notion that the kinetics of coalescence processes strongly determine the geometry and structure of the final particle. While impact velocities, relative orientations, and the initial shape of the interacting particles are unlikely to strictly determine the structural details of the newly formed particle, we found that high initial temperatures and/or impact velocities increase the probability of appearance of icosahedral-like structures, Wulff polyhedra are likely to be formed as a product of the interactions between nanospheres, while the appearance of fcc particles of approximately cuboctahedral shape is mainly due to the interaction between icosahedra.
我们通过分子动力学模拟来研究小尺寸金团簇在碰撞和紧密接触聚结作用下的组装过程,以模拟合成溅射过程中通常发生的事件。我们的结果支持这样一种观点,即聚结过程的动力学强烈地决定了最终粒子的几何形状和结构。虽然碰撞速度、相对取向以及相互作用粒子的初始形状不太可能严格决定新形成粒子的结构细节,但我们发现,较高的初始温度和/或碰撞速度会增加类二十面体结构出现的概率,纳米球之间的相互作用可能会形成伍尔夫多面体,而近似立方八面体形状的面心立方粒子的出现主要是由于二十面体之间的相互作用。