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Diamondoids and their derivatives have found major applications as templatesand as molecular building blocks in nanotechnology. Applying ab initio method,we calculated the quantum conductance and the essential electronic propertiesof two lower diamondoids (adamantane and diamantane) and three of theirimportant derivatives (amantadine, memantine and rimantadine). We also studiestwo artificial molecules that are built by substituting one hydrogen ion withone sodium ion in both adamantane and diamantane molecules. Most of our resultsare based on an infinite Au two-probe system constructed by ATK and VNLsoftware, which comprise TRANSTA-C package. By changing various systemstructures and molecule orientations in linear Au and 2 by 2 Au probe systems,we found that although the conductance of adamantane and diamantane are verysmall, the derivatives of the lower diamondoids have considerable conductanceat specific orientations and also showed interesting electronic properties. Thequantum conductance of such molecules will change significantly by changing theorientations of the molecules, which approves that residues like nitrogen andsodium atoms have great effects on the conductance and electronic properties ofsingle molecule. There are obvious peaks near Fermi energy in the transmissionspectrums of artificial molecules, indicating the plateaus in I-Vcharacteristics of such molecules.

Quantum Conductance and Electronic Properties of Lower Diamondoid Molecules and Derivatives