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首页> 外文期刊>The Journal of Chemical Physics >Molecular dynamics simulations of stretched gold nanowires:The relative utility of different semiempirical potentials
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Molecular dynamics simulations of stretched gold nanowires:The relative utility of different semiempirical potentials

机译：拉伸金纳米线的分子动力学模拟：不同半经验电势的相对效用

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摘要

The mechanical elongation of a finite gold nanowire has been studied by molecular dynamics simulations using different semiempirical potentials for transition metals.These potentials have been widely used to study the mechanical properties of finite metal clusters.Combining with density functional theory calculations along several atomic-configuration trajectories predicted by different semiempirical potentials,the authors conclude that the second-moment approximation of the tight-binding scheme(TB-SMA)potential is the most suitable one to describe the energetics of finite Au clusters.They find that for the selected geometries of Au wires studied in this work,the ductile elongation of Au nanowires along the [001] direction predicted by the TB-SMA potential is largely independent of temperature in the range of 0.01-298 K.The elongation leads to the formation of monatomic chains,as has been observed experimentally.The calculated force-versus-elongation curve is remarkably consistent with available experimental results.
机译：有限元金纳米线的力学伸长率已经通过分子动力学模拟研究了过渡金属的不同半经验电势，这些电势已被广泛用于研究有限金属团簇的力学性能，结合密度泛函理论计算了几种原子构型。根据不同的半经验势预测的轨迹，作者得出结论，紧束缚势（TB-SMA）势的第二矩近似是描述有限金团簇能量的最合适方法。他们发现，对于选定的几何形状，在这项工作中研究的金线，由TB-SMA电位预测的金纳米线沿[001]方向的延展性很大程度上不受温度在0.01-298 K范围内的影响。这种伸长导致单原子链的形成，正如实验所观察到的那样。计算出的力对伸长率曲线与可获得的实验结果。

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