Hydrogen bonding network of truxenone on a graphite surface studied with scanning tunneling microscopy and theoretical computation

文献情報

出版日 2013-01-03

DOI 10.1039/C2CP42828H

インパクトファクター 3.676

著者

Zhi-Yong Yang, Yuan Tao, Ting Chen, Hui-Juan Yan, Zhi-Xiang Wang

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要旨

The self-assembly of truxenone on highly oriented pyrolytical graphite (HOPG) was investigated with scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. Truxenone assembled into a dense hexagonal adlayer with large and near-perfect domains on the graphite surface. Two types of topography image of truxenone were observed in experiments. DFT modeling indicates the center-hole image represents the contour of the lowest unoccupied molecular orbital (LUMO) of truxenone while the propeller-like image is more complicated and can't be assigned simply to an individual molecular orbital. Truxenone trimer was proposed as the basic unit of the adlayer through analysis of STM images and molecular structure. The optimized structure of the truxenone trimer by DFT calculation revealed that the hydrogen bonding network exists in the adlayer, which is responsible for the excellent stability and perfect domains of the whole assembly. In addition, the preferred adsorption site of truxenone on graphite was determined on the basis of DFT calculations and STM images. The results are of significance in supramolecular engineering by self-assembly and device fabrication based on truxenone and its derivatives.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.