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第十三届全国量子化学会议

作者： Shaoze Zhang Yunxiang Lu Yuchen Zhang Li Zhou Yang Ge Changjun Peng Key Laboratory for Advanced Materials and department of Chemistry East China University of Science and Technology

The cooperation and competition of halogen bonding and hydrogen bonding have arisen recent interest in the formation of 2 d self-assembled molecular arrays on solid surfaces. Herein w e present a first-principles density functional theory(dFT) study of the self-assemblies of two brominated anthraquione molecules on Au(111) and Au(110). The possible binding sites of these two compounds on the facets were firstly explored, and then vario us self-assembled patterns, in which halogen and hydrogen bonds coexist, were examined both in gas phase and on gold surface. To visually investigate the nature of lateral adsorbate-adsorbate and vertical adsorbate-substrate interactions, the atoms in molecules(AIM) and noncovalent interaction index(NCI) analyses were undertaken. Charge transfer in the self-assembly processes was studied using Bader population, electron density difference(Edd), and charge decomposition analysis(CdA) methods. Upon the fo rmation of the dimers on gold surface as well as in vacuum, significant band shifts around Fermi energy take place, due to intermolecular orbital hybridization. The simulated STM images via the Tersoff-Hamann approach are in good agreement with those determined experimentally. The results reported in this work should be of great importance in the simultaneous application of these two parallel noncovalent interactions in molecular self-assembly on surfaces.

关键词： Halogen Bond Hydrogen Bond Interplay 2d self-assembly

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Precisely Controlled Two-dimensional Rhombic Copolymer Micelles for Sensitive Flexible Tunneling devices

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CCS Chemistry 2021年第5期3卷 1399-1409页

作者： Liang Han Hua Fan Yulin Zhu Meijing Wang Feng Pan dapeng Yu Yue Zhao Feng He department of Chemistry Shenzhen Grubbs InstituteSouthern University of Science and TechnologyShenzhen 518055 department of Physics Institute for Quantum Science and EngineeringSouthern University of Science and TechnologyShenzhen 518055 School of Advanced Materials Shenzhen Graduate SchoolPeking UniversityShenzhen 518055 Guangdong Provincial Key Laboratory of Catalysis Southern University of Science and TechnologyShenzhen 518055

Nanoscale two-dimensional(2d)organic materials have attracted significant interest on account of their unique properties,which result from their ultrathin and flat *** 2d nanomaterials prepared by bottom-up approaches have great potential in the creation of nanoscale devices with various applications,each controlled by the properties of its single-molecular ***,we report a uniform and controllable 2d rhombic micelles formed by block copolymers(BCPs)with poly(p-phenylenevinylene)(PPV)as core *** supramolecular 2d nanostructures created in this way and driven byπ-πinteractions realize the precise separation of the semiconducting and insulating constituents of the constructed *** a vertical tunneling device design,the 2d rhombic micelles exhibited an on-off current ratio of>10^(4)and a high on-state current density of 6000 A cm^(−2)as the insulating layer was compressed by a conductive atomic force microscopy(C-AFM)*** tunneling device also shows a reproducible sensitivity on a flexible substrate,opening up potential flexible pressure sensor applications for such novel supramolecular 2d nanostructures.

关键词： block copolymer 2d self-assembly π-πinteraction controllable self-assembly tunneling device pressure sensor

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