单类金刚烷分子的空间分辨电子和振动性质
Spatially-resolved electronic and vibronic properties of single diamondoid molecules
摘要：
类金刚石是碳纳米结构的一种独特形式，最好描述为氢封端的金刚石分子。它们的金刚石笼结构和四面体sp3杂化键合为在纳米尺度上调节电子带隙、光学性质、热传输和机械强度创造了新的可能性。最近发现的高级金刚石（每个包含三个以上的金刚石细胞）因此在其作为纳米级器件的潜在多功能性方面产生了很大的兴奋。然而，尽管如此，人们对金属表面上孤立的类金刚石的性质知之甚少，这是一个与分子电子学非常相关的系统。在这里，我们报告的第一个分子尺度的研究个别四金刚烷类金刚石在Au（111）使用扫描隧道显微镜和光谱。我们发现，无论是金刚石的电子结构和电子振动耦合表现出独特的空间分布，其特征在于整个分子表面的明显的线节点。从头赝势密度泛函计算表明，所观察到的占主导地位的电子和电子振动性质的金刚石是由表面氢终端，具有重要意义的设计金刚石为基础的分子器件的功能。
英文摘要：
Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps, optical properties, thermal transport, and mechanical strength at the nanoscale. The recently-discovered higher diamondoids (each containing more than three diamond cells) have thus generated much excitement in regards to their potential versatility as nanoscale devices. Despite this excitement, however, very little is known about the properties of isolated diamondoids on metal surfaces, a very relevant system for molecular electronics. Here we report the first molecular scale study of individual tetramantane diamondoids on Au(111) using scanning tunneling microscopy and spectroscopy. We find that both the diamondoid electronic structure and electron-vibrational coupling exhibit unique spatial distributions characterized by pronounced line nodes across the molecular surfaces. Ab-initio pseudopotential density functional calculations reveal that the observed dominant electronic and vibronic properties of diamondoids are determined by surface hydrogen terminations, a feature having important implications for designing diamondoid-based molecular devices.
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