Charge Redistribution and Transport in Molecular Contacts

Corso Martina; Ondracek Martin; Lotze Christian; Hapala Prokop; Franke Katharina J.; Jelinek Pavel; Ignacio Pascual J.

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Charge Redistribution and Transport in Molecular Contacts

机译：分子接触中的电荷重新分布和传输

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The forces between two single molecules brought into contact, and their connection with charge transport through the molecular junction, are studied here using non contact AFM, STM, and density functional theory simulations. A carbon monoxide molecule approaching an acetylene molecule (C2H2) initially feels weak attractive electrostatic forces, partly arising from charge reorganization in the presence of molecular. We find that the molecular contact is chemically passive, and protects the electron tunneling barrier from collapsing, even in the limit of repulsive forces. However, we find subtle conductance and force variations at different contacting sites along the C2H2 molecule attributed to a weak overlap of their respective frontier orbitals.

机译：本文使用非接触式AFM，STM和密度泛函理论模拟研究了两个接触的单个分子之间的力以及它们与通过分子结的电荷传输的联系。接近乙炔分子（C2H2）的一氧化碳分子最初感觉到弱的吸引静电力，部分是由于分子存在下的电荷重组引起的。我们发现分子接触是化学钝化的，即使在排斥力的极限下，也能保护电子隧穿势垒免于塌陷。但是，我们发现沿C2H2分子在不同接触部位的细微电导和力变化归因于它们各自的前沿轨道的弱重叠。

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《Physical review letters》 |2015年第13期|136101.1-136101.5|共5页
作者
Corso Martina; Ondracek Martin; Lotze Christian; Hapala Prokop; Franke Katharina J.; Jelinek Pavel; Ignacio Pascual J.;
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Basque Fdn Sci, Ikerbasque, Bilbao 48011, Spain.;

Acad Sci Czech Republic, Inst Phys, CR-16200 Prague, Czech Republic.;

Free Univ Berlin, Inst Expt Phys, D-14195 Berlin, Germany.;

Acad Sci Czech Republic, Inst Phys, CR-16200 Prague, Czech Republic.;

Free Univ Berlin, Inst Expt Phys, D-14195 Berlin, Germany.;

Acad Sci Czech Republic, Inst Phys, CR-16200 Prague, Czech Republic.;

CIC NanoGUNE, Donostia San Sebastian 20018, Spain.;

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机译：分子接触中的电荷分布和传输

Charge Redistribution and Transport in Molecular Contacts

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