Theory and application of chain formation in break junctions.
Theory and application of chain formation in break junctions.
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DOI：
10.1021/nl0800671
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发表时间：
2008-07
期刊：
影响因子：
10.8
通讯作者：
A. Thiess;Y. Mokrousov;S. Blügel;S. Heinze
中科院分区：
文献类型：
--
作者：
A. Thiess;Y. Mokrousov;S. Blügel;S. Heinze
我们介绍了一个通用的模型链形成断裂路口制定标准的稳定性和productivity的基础上，总能量参数的悬浮单原子链。利用包括自旋极化和自旋轨道耦合的从头计算方法，我们将我们的模型应用于单原子4d和5d过渡金属（TM）链的形成。我们解释的物理起源的实验观察到的一般趋势增加的概率为后期5D TM和抑制链形成4D TM的长链的创建。我们还澄清了为什么在实验中的吸附物的存在下，链伸长的概率可以大大提高。
We introduce a generic model of chain formation in break junctions by formulating criteria for the stability and producibility of suspended monatomic chains based on total energy arguments. Using ab initio calculations including spin-polarization and spin-orbit coupling, we apply our model to the formation of monatomic 4d and 5d transition metal (TM) chains. We explain the physical origin of the experimentally observed general trend of increasing probability for the creation of long chains for late 5d TMs and suppressed chain formation for 4d TMs. We also clarify why the probability of chain elongation can be greatly enhanced by the presence of adsorbates in experiments.