Conductance of a Single Magnesium Porphine Molecule on an Insulating Surface

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• 作者：Kun Peng Dou ; Jung-Shen Tai ; Chao-Cheng Kaun
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：November 5, 2015
• 年：2015
• 卷：119
• 期：44
• 页码：25129-25133
• 全文大小：379K
• ISSN：1932-7455

文摘

Using first-principles calculations based on density functional theory and nonequilibrium Green鈥檚 function formalism, we study the electron transport through a magnesium porphine molecule adsorbed on an ultrathin NaCl bilayer. The conductance of the tip鈥搗acuum鈥搈olecule鈥揘aCl鈥搈etal junction depends on the orientation of the molecule on the insulating surface and the tip position above the molecule, which is mediated largely by the molecular p_z orbital. The movement of molecule results in a perturbation to the spatial extension of these orbitals, leading to different conductions.