长程有序聚合物线的准一维能带色散与金属化
Quasi one-Dimensional Band Dispersion and Metallization In long Range Ordered Polymeric wires
摘要：
本文研究了铜（110）表面催化1，4-二溴苯脱卤聚合生成的有序聚对苯撑链的电子结构。未占用的分子状态的量子化测量作为低聚物长度的函数，通过扫描隧道光谱，与费米能级交叉观察到的链长于十个苯环。角分辨光电子能谱学揭示了石墨烯样准一维价带以及1.15 eV的直接带隙，因为导带通过表面上的吸附而部分填充。紧束缚建模和从头计算密度泛函理论计算导致的有机能带结构的完整描述，包括k分散，间隙大小和电子电荷转移机制，驱动系统进入金属行为。因此，碳基导线的整个能带结构已被完全确定。这可以被认为是表面有机骨架的π-共轭的指纹。
英文摘要：
We study the electronic structure of an ordered array of poly(para-phenylene) chains produced by surface-catalyzed dehalogenative polymerization of 1,4-dibromobenzene on copper (110). The quantization of unoccupied molecular states is measured as a function of oligomer length by scanning tunneling spectroscopy, with Fermi level crossings observed for chains longer than ten phenyl rings. Angle-resolved photoelectron spectroscopy reveals a graphene-like quasi one-dimensional valence band as well as a direct gap of 1.15 eV, as the conduction band is partially filled through adsorption on the surface. Tight-binding modelling and ab initio density functional theory calculations lead to a full description of the organic band-structure, including the k dispersion, the gap size and electron charge transfer mechanisms which drive the system into metallic behaviour. Therefore the entire band structure of a carbon-based conducting wire has been fully determined. This may be taken as a fingerprint of π-conjugation of surface organic frameworks.
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