低级类金刚石分子及其衍生物的量子电导和电子性质
Quantum Conductance and Electronic Properties of Lower Diamondoid Molecules and Derivatives
摘要：
类金刚石及其衍生物在纳米技术中作为模板和分子构建块有着重要的应用。应用从头算方法计算了两种低级金刚烷（金刚烷和金刚烷）及其三种重要衍生物（金刚烷胺、美金刚胺和金刚乙胺）的量子电导和基本电子性质。我们还研究了两种人造分子，它们是通过在金刚烷和金刚烷分子中用一个钠离子取代一个氢离子而构建的。我们的大部分结果是基于ATK和VNL软件构建的无限Au双探针系统，包括TRANSTA-C软件包。通过改变线性Au和2 × 2 Au探针体系中的各种体系结构和分子取向，我们发现虽然金刚烷和金刚烷的电导很小，但低级金刚烷的衍生物在特定取向上具有相当大的电导，并显示出有趣的电子性质。通过改变分子的取向，这些分子的量子电导会发生显著的变化，证明了氮、钠等残基对单分子的电导和电子性质有很大的影响。人工分子的透射光谱在费米能级附近有明显的峰，表明人工分子的I-V特性存在平台。
英文摘要：
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.
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