Abstract
Adsorption of on a metallic surface may be expected to result in electronic charge transfer to the organic adsorbant, even if a buffer layer is included between the molecules and substrate. Subsequently, intramolecular coupling between the molecule’s electronic and vibrational degrees of freedom would be expected to result in species subject to Jahn-Teller (JT) distortions. In this work, we use Hückel molecular-orbital theory to visualize the effect that JT interactions may have on ions imaged using scanning tunneling microscopy (STM). Several distortion symmetries and adsorption orientations are considered and the resulting simulations are compared to STM images in the literature.
10 More- Received 21 July 2010
DOI:https://doi.org/10.1103/PhysRevB.82.155425
©2010 American Physical Society