.png){kind=icon}
.png){kind=icon}
Return
A Combined Theoretical-Experimental Study of the Interfacial Stability and Conductivity of 4-Aminophenyl and 4-Nitrobenzene Linkers on Au Surfaces
.png){kind=icon}
PRE
AI
M
J
D
N
J
DOI：10.1149/1945-7111/ae6144.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Aryl diazonium electrografting enables robust covalent bonding of organic molecules to metallic and carbon-based substrates. Despite its widespread use, the influence of specific functional groups on the electrode-electrolyte interfacial response remains insufficiently understood. Once grafted, these molecules alter the electronic environment of the substrate, affecting interfacial stability, charge transfer, and interactions with the surrounding medium. On conductive metals, organic layers have often been reported to increase electron-transfer resistance, and forming stable monolayers remains challenging due to the high reactivity of N equivalent to N+ precursors. Here, we combine quantum-chemistry calculations with impedance spectroscopy to investigate the interfacial behavior of 4-aminophenyl and 4-nitrobenzene groups grafted onto Au surfaces. Experimentally, 4-aminophenyl grafting decreases charge-transfer resistance, while 4-nitrobenzene increases it. Theoretical analysis supports these observations by revealing differences in charge distribution at the interface, adsorption geometries, and bonding strength, clarifying the relative stability and electronic influence of each linker. Conductance is also evaluated in multiple electrode configurations, including systems where carbon nanotubes are linked to gold substrates. This combined theoretical-experimental approach demonstrates how atomistic analysis could guide the design of improved conductive interfaces and highlights the importance of quantum-chemical methods for tailoring molecular anchoring and optimizing nanoscale electronic device performance.
Keywords:
theory-experiment
quantum
interfaces
linkers
gold surface
resistance-stability
electrografting
Journal
IF:
3.3
Papers:
3.3W
Citations:
9.4W
Organization
Cited Papers