Stability of gold and platinum nanowires on graphite edges.
Stability of gold and platinum nanowires on graphite edges.
复制标题
石墨边缘上金和铂纳米线的稳定性。
作者：
Germán J Soldano;P. Quaino;E. Santos;W. Schmickler
通过密度泛函理论检验了石墨台阶负载的造币和贵金属纳米线的稳定性。特别是，我们研究了支撑金线和铂线的稳定性，并将它们的化学性质与表面和裸线的化学性质进行了比较。由于未填充的反键合状态，铂丝与石墨的键合力明显增强，而在金的情况下，反键合状态被占据。这种差异对氢的吸附有直接影响。该反应可以在线上或直接在石墨台阶上发生。就金而言，反应有利于台阶，而在铂丝上，则没有热力学偏好。我们的结果表明，在线形成的早期阶段，氢可以从石墨中解吸金，但不能解吸铂。
The stability of coinage and noble metal nanowires supported on graphite steps is examined by density functional theory. In particular, we study the stability of supported gold and platinum wires and compare their chemical properties with those of surfaces and bare wires. A substantially stronger bond with graphite was found for platinum wires due to unfilled antibonding states, which are occupied in the case of gold. This difference has direct consequences for the adsorption of hydrogen. This reaction can occur either on the wire or directly on graphite steps. In the case of gold, the reaction is favoured on steps, while on platinum wires, it has no thermodynamical preferences. Our results suggest that, in early stages of wire formation, hydrogen could desorb gold from graphite, but not platinum.