CO分子与Pt单原子链的相互作用：顶面几何
Interaction of a CO molecule with a Pt monoatomic chain: the top geometry
摘要：
最近的实验表明，Pt纳米接触和纳米线的电导可测量地减少CO的吸附。我们提出的DFT计算的电子结构和弹道电导的Pt单原子链和CO分子吸附在顶部的位置。我们发现，主要的电子分子链相互作用发生通过$5σ$和$2π^{\star}$轨道的分子，参与捐赠/回捐赠过程类似的过渡金属表面上的CO。单原子链的理想弹道电导在吸附CO后适度降低约1.0 G_0（从4 G_0到3.1 G_0）。通过重复所有有和没有自旋轨道耦合的计算，无论是在链-分子相互作用机制还是在电导中，都没有出现实质性的自旋轨道诱导的变化。
英文摘要：
Recent experiments showed that the conductance of Pt nanocontacts and nanowires is measurably reduced by adsorption of CO. We present DFT calculations of the electronic structure and ballistic conductance of a Pt monoatomic chain and a CO molecule adsorbed in an on-top position. We find that the main electronic molecule-chain interaction occurs via the $5σ$ and $2π^{\star}$ orbitals of the molecule, involved in a donation/back-donation process similar to that of CO on transition-metal surfaces. The ideal ballistic conductance of the monoatomic chain undergoes a moderate reduction by about 1.0 G_0 (from 4 G_0 to 3.1 G_0) upon adsorption of CO. By repeating all calculations with and without spin-orbit coupling, no substantial spin-orbit induced change emerges either in the chain-molecule interaction mechanism or in the conductance.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
