低维N

美国加州大学Felix R. Fischer团队报道了低维N-杂环卡宾晶格的合成与表征。相关研究成果于2024年5月24日发表在《科学》。

N-杂环卡宾（NHCs）与过渡金属原子的共价相互作用产生了独特的前沿分子轨道（FMOs）。这些新兴的电子态促使NHC配体在化学催化和功能材料中被广泛采用。尽管已经探索了在表面上的自组装单层中形成卡宾金属络合物，但扩展的低维NHC金属晶格的设计和电子结构表征仍然难以捉摸。

该文中，研究人员展示了一种模块化方法来工程一维（1D）金属有机链和二维（2D）Kagome晶格，使用NHC–Au–NHC结的FMOs来创建具有本征金属性的低维分子网络。扫描隧道光谱和第一性原理密度泛函理论揭示了C–Au–Cπ-键合态对色散带的贡献，这些色散带以异常小的功函数注入1D-和2D-NHC晶格。

附：英文原文

Title: Synthesis and characterization of low-dimensional N-heterocyclic carbene lattices

Author: Boyu Qie, Ziyi Wang, Jingwei Jiang, Zisheng Zhang, Peter H. Jacobse, Jiaming Lu, Xinheng Li, Fujia Liu, Anastassia N. Alexandrova, Steven G. Louie, Michael F. Crommie, Felix R. Fischer

Issue&Volume: 2024-05-24

Abstract: The covalent interaction of N-heterocyclic carbenes (NHCs) with transition metal atoms gives rise to distinctive frontier molecular orbitals (FMOs). These emergent electronic states have spurred the widespread adoption of NHC ligands in chemical catalysis and functional materials. Although formation of carbene-metal complexes in self-assembled monolayers on surfaces has been explored, design and electronic structure characterization of extended low-dimensional NHC-metal lattices remains elusive. Here we demonstrate a modular approach to engineering one-dimensional (1D) metal-organic chains and two-dimensional (2D) Kagome lattices using the FMOs of NHC–Au–NHC junctions to create low-dimensional molecular networks exhibiting intrinsic metallicity. Scanning tunneling spectroscopy and first-principles density functional theory reveal the contribution of C–Au–C π-bonding states to dispersive bands that imbue 1D- and 2D-NHC lattices with exceptionally small work functions.

DOI: adm9814

Source: https://www.science.org/doi/10.1126/science.adm9814

Science：《科学》，创刊于1880年。隶属于美国科学促进会，最新IF：63.714 官方网址：https://www.sciencemag.org/ 投稿链接：https://cts.sciencemag.org/scc/#/login