亚联苯薄膜的电子结构研究。

Electronic structure investigation of biphenylene films.

作者信息

Totani R, Grazioli C, Zhang T, Bidermane I, Lüder J, de Simone M, Coreno M, Brena B, Lozzi L, Puglia C

机构信息

Department of Physical and Chemical Sciences, University of L'Aquila, via Vetoio, 67100 Coppito L'Aquila, Italy.

Department of Chemical and Pharmaceutical Sciences, University of Trieste, 34127 Trieste, Italy.

出版信息

J Chem Phys. 2017 Feb 7;146(5):054705. doi: 10.1063/1.4975104.

DOI:10.1063/1.4975104

PMID:28178795

Abstract

Photoelectron Spectroscopy (PS) and Near-Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy have been used to investigate the occupied and empty density of states of biphenylene films of different thicknesses, deposited onto a Cu(111) crystal. The obtained results have been compared to previous gas phase spectra and single molecule Density Functional Theory (DFT) calculations to get insights into the possible modification of the molecular electronic structure in the film induced by the adsorption on a surface. Furthermore, NEXAFS measurements allowed characterizing the variation of the molecular arrangement with the film thickness and helped to clarify the substrate-molecule interaction.

摘要

光电子能谱（PS）和近边X射线吸收精细结构（NEXAFS）光谱已被用于研究沉积在Cu(111)晶体上不同厚度的联苯薄膜的占据态和空态密度。已将所得结果与先前的气相光谱和单分子密度泛函理论（DFT）计算进行比较，以深入了解表面吸附引起的薄膜中分子电子结构的可能变化。此外，NEXAFS测量能够表征分子排列随薄膜厚度的变化，并有助于阐明衬底与分子之间的相互作用。