Details

Autor(en) / Beteiligte

• Fu, Tianren
• Smith, Shanelle
• Camarasa-Gómez, María
• Yu, Xiaofang
• Xue, Jiayi
• Nuckolls, Colin
• Evers, Ferdinand
• Venkataraman, Latha
• Wei, Sujun

Titel

Enhanced coupling through π-stacking in imidazole-based molecular junctions

Ist Teil von

• Chemical science (Cambridge), 2019-11, Vol.1 (43), p.9998-12

Ort / Verlag

England: Royal Society of Chemistry

Erscheinungsjahr

2019

Quelle

EZB Electronic Journals Library

Beschreibungen/Notizen

• We demonstrate that imidazole based π-π stacked dimers form strong and efficient conductance pathways in single-molecule junctions using the scanning-tunneling microscope-break junction (STM-BJ) technique and density functional theory-based calculations. We first characterize an imidazole-gold contact by measuring the conductance of imidazolyl-terminated alkanes ( im- N -im , N = 3-6). We show that the conductance of these alkanes decays exponentially with increasing length, indicating that the mechanism for electron transport is through tunneling or super-exchange. We also reveal that π-π stacked dimers can be formed between imidazoles and have better coupling than through-bond tunneling. These experimental results are rationalized by calculations of molecular junction transmission using non-equilibrium Green's function formalism. This study verifies the capability of imidazole as a Au-binding ligand to form stable single- and π-stacked molecule junctions at room temperature. We demonstrate that imidazole based π-π stacked dimers form strong and efficient conductance pathways in single-molecule junctions using the scanning-tunneling microscope-break junction (STM-BJ) technique and density functional theory-based calculations.