Tosatti E, Prestipino S, Kostlmeier S, Dal Corso A, Di Tolla F D
International School for Advanced Studies (SISSA), 34014 Trieste, Italy.
Science. 2001 Jan 12;291(5502):288-90. doi: 10.1126/science.291.5502.288.
Multishell helical gold nanowires were recently imaged by electron microscopy. We show theoretically that the contact with the gold tips at either end of the wire plays a crucial role and that local minima in the string tension rather than the total wire free energy determine the nanowire stability. Density functional electronic structure calculations of the simplest and thinnest coaxial gold and silver wires of variable radius and chirality were carried out. We found a string tension minimum for a single-tube gold nanowire that is chiral and consists of seven strands, in striking agreement with observation. In contrast, no such minimum was found for silver, where the s-d competition leading to surface reconstruction is lacking.
多壳层螺旋金纳米线最近通过电子显微镜成像。我们从理论上表明,纳米线两端与金尖端的接触起着关键作用,并且是弦张力的局部最小值而非纳米线的总自由能决定了纳米线的稳定性。我们对具有可变半径和手性的最简单、最细的同轴金银线进行了密度泛函电子结构计算。我们发现,对于由七股构成的手性单管金纳米线,存在弦张力最小值,这与观察结果惊人地一致。相比之下,对于银,由于缺乏导致表面重构的s-d竞争,未发现这样的最小值。