通过非弹性电子隧道谱识别吸附分子的构型和取向。

Identifying configuration and orientation of adsorbed molecules by inelastic electron tunneling spectra.

机构信息

Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.

出版信息

J Chem Phys. 2010 Aug 14;133(6):064702. doi: 10.1063/1.3474807.

DOI:10.1063/1.3474807

PMID:20707581

Abstract

Scanning tunneling microscopy (STM) topographical images and inelastic electron tunneling spectra (IETS) of a cis-2-butene molecule adsorbed on a Pd(110) surface have been simulated by first-principles calculations. Calculations have eliminated the ambiguity between the STM image and the adsorption orientation caused by the symmetry of the system and local chemical environment. A combination of STM images and IETS spectra has been shown to be particularly useful in determining the configuration of the molecule on the surface.

摘要

采用第一性原理计算模拟了顺-2-丁烯分子在 Pd(110)表面吸附的扫描隧道显微镜（STM）形貌图像和非弹性电子隧道谱（IETS）。计算消除了由于体系对称性和局部化学环境引起的 STM 图像与吸附取向之间的不确定性。STM 图像和 IETS 谱的组合在确定表面上分子的构型方面特别有用。