Intrinsic stability and hydrogen affinity of pure and bimetallic nanowires.
Intrinsic stability and hydrogen affinity of pure and bimetallic nanowires.
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纯纳米线和双金属纳米线的本质稳定性和氢亲和力。
DOI：
10.1063/1.3585956
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
W. Schmickler
中科院分区：
文献类型：
--
作者：
Germán J Soldano;E. Santos;W. Schmickler
提出了纯金属线和双金属线固有稳定性的密度泛函理论研究。研究了形成单原子粗线的几种双金属组合。相对于金线和银线的稳定性，给出了铜线的实验不稳定性的解释，这依赖于前者较高的表面能。研究了 Ni、Pd、Pt、Cu、Ag 和 Au 之间所有可能的插层。人们发现双金属线 AuCu 和 AuAg 是最稳定的。还使用氢吸附作为显微探针来检查后两个系统的反应性。研究发现，在金属间界面处，直到第二个邻居，Cu 和 Ag 变得更加活泼，而 Au 变得比相应的纯金属丝更加惰性。这些结果在 d 带模型中得到解释。
A density functional theory study of the intrinsic stability of pure and bimetallic wires is presented. Several bimetallic combinations forming one-atom thick wires are studied. An explanation for the experimental instability of Cu wires in contrast to the stability of Au and Ag wires is given, which relies on the higher surface energy of the former. All the possible intercalations between Ni, Pd, Pt, Cu, Ag, and Au are studied. The bimetallic wires AuCu and AuAg were found to be the most stable ones. The reactivity of the latter two systems is also examined using hydrogen adsorption as a microscopic probe. It was found that at the inter-metal interface, up to second neighbors, Cu and Ag become more reactive and Au becomes more inert than the corresponding pure wires. These results are explained within the d-band model.