Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Chem Commun (Camb). 2011 Mar 14;47(10):2747-62. doi: 10.1039/c0cc03021j. Epub 2011 Feb 4.
As a fundamental and frequently referred concept in modern chemistry, the molecular orbital plays a vital role in the science of single molecules, which has become an active field in recent years. For the study of single molecules, scanning tunneling microscopy (STM) has been proven to be a powerful scientific technique. Utilizing specific distribution of the molecular orbitals at spatial, energy, and spin scales, STM can explore many properties of single molecule systems, such as geometrical configuration, electronic structure, magnetic polarization, and so on. Various interactions between the substrate and adsorbed molecules are also understood in terms of the molecular orbitals. Molecular engineering methods, such as mode-selective chemistry based on the molecular orbitals, and resonance tunneling between the molecular orbitals of the molecular sample and STM tip, have stimulated new advances of single molecule science.
作为现代化学中一个基本且经常被引用的概念，分子轨道在单分子科学中起着至关重要的作用，近年来已成为一个活跃的研究领域。对于单分子的研究，扫描隧道显微镜（STM）已被证明是一种强大的科学技术。利用分子轨道在空间、能量和自旋尺度上的特定分布，STM 可以探索单分子体系的许多性质，如几何构型、电子结构、磁极化等。还可以根据分子轨道来理解基底和吸附分子之间的各种相互作用。分子工程方法，如基于分子轨道的模式选择化学，以及分子样品和 STM 针尖之间的分子轨道共振隧道，激发了单分子科学的新进展。
