Electronic transport and vibrational modes in a small molecular bridge:: H2 in Pt nanocontacts -: art. no. 041402
Electronic transport and vibrational modes in a small molecular bridge:: H2 in Pt nanocontacts -: art. no. 041402
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DOI：
10.1103/physrevb.69.041402
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发表时间：
2004-01-01
影响因子：
3.7
通讯作者：
Louis, E
中科院分区：
文献类型：
--
作者：
García, Y;Palacios, JJ;Louis, E
我们提出了一个国家的最先进的第一原理分析的电子传输在Pt纳米接触的存在下，H-2的，这是最近报道的Smit [自然（伦敦）419，906（2002）]。我们的研究结果表明，在最后阶段的Pt纳米接触的破坏两个基本形式的桥梁涉及H可以出现。与Smit的观点相反，我们的观点是，在G处约为2 e（2）/h的主电导直方图峰不是由于H-2分子，而是由于H-2分子解离的复合物Pt 2 H2。与实验结果相比，第一原理振动分析也支持我们的主张。
We present a state-of-the-art first-principles analysis of electronic transport in a Pt nanocontact in the presence of H-2 which has been recently reported by Smit [Nature (London) 419, 906 (2002)]. Our results indicate that at the last stages of the breaking of the Pt nanocontact two basic forms of bridge involving H can appear. Our claim is, in contrast to the claim of Smit , that the main conductance histogram peak at Gapproximate to2e(2)/h is not due to molecular H-2, but to a complex Pt2H2 where the H-2 molecule dissociates. A first-principles vibrational analysis that compares favorably with the experimental one also supports our claim.