Quantum Conductance and Electronic Properties of Lower Diamondoid Molecules and Derivatives

TL;DR

This study uses ab initio calculations to analyze the quantum conductance and electronic properties of lower diamondoids and their derivatives, revealing orientation-dependent conductance and the impact of substitutions on electronic behavior.

Contribution

It provides new insights into how molecular modifications and orientations affect conductance and electronic properties of diamondoids, using advanced simulation methods.

Findings

Derivatives show higher conductance at specific orientations.

Molecular substitutions significantly alter electronic properties.

Transmission spectra indicate potential for molecular electronic applications.

Abstract

Diamondoids and their derivatives have found major applications as templates and as molecular building blocks in nanotechnology. Applying ab initio method, we calculated the quantum conductance and the essential electronic properties of two lower diamondoids (adamantane and diamantane) and three of their important derivatives (amantadine, memantine and rimantadine). We also studies two artificial molecules that are built by substituting one hydrogen ion with one sodium ion in both adamantane and diamantane molecules. Most of our results are based on an infinite Au two-probe system constructed by ATK and VNL software, which comprise TRANSTA-C package. By changing various system structures and molecule orientations in linear Au and 2 by 2 Au probe systems, we found that although the conductance of adamantane and diamantane are very small, the derivatives of the lower diamondoids have considerable conductance at specific orientations and also showed interesting electronic properties. The quantum conductance of such molecules will change significantly by changing the orientations of the molecules, which approves that residues like nitrogen and sodium atoms have great effects on the conductance and electronic properties of single molecule. There are obvious peaks near Fermi energy in the transmission spectrums of artificial molecules, indicating the plateaus in I-V characteristics of such molecules.