Metal-adsorbed graphene nanoribbons

S. Lin, M. Lin
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Abstract

The metal atoms, the alkali ones excepted, might provide the multiple outermost orbitals for the multi-orbital hybridizations with the out-of-plane $\pi$ bondings on the honeycomb lattice. This will dominate the fundamental properties of Al-, Ti- and Bi-adsorbed graphene nanoribbons, in which they are explored thoroughly by using the first-principles calculations. The principle focuses are the adatom-dependent binding energies, the adatom-carbon lengths, the optimal position, the maximum adatom concentrations, the free electron density transferred per adatom, the adatom-related valence and conduction bands, the various van Hove singularities in DOSs, the transition-metal-induced magnetic properties, and the significant competitions of the zigzag edge carbons and the metal/transition metal adatoms in spin configurations. The distinct chemical bondings are clearly identified from three kinds of metal adatoms under the delicate physical quantities. The important differences between Al-/Ti-/Bi- and alkali-adsorbed graphene nanoribbons will be discussed in detail, covering band structures, relation of conduction electron density and adatom concentration, spatial charge distributions, orbital-decomposed DOSs, and magnetic configurations $\&$ moments.
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金属吸附石墨烯纳米带
金属原子(碱原子除外)可能为蜂窝晶格上的多轨道杂化提供多个最外层轨道和面外键$\pi$。这将主导Al, Ti和bi吸附石墨烯纳米带的基本性质,其中它们通过使用第一性原理计算进行了彻底的探索。重点研究了原子间的结合能、原子-碳长度、最佳位置、最大浓度、每个原子间的自由电子转移密度、原子间的价带和导带、dos中的各种van Hove奇点、过渡金属诱导的磁性能、以及自旋构型中锯齿边碳和金属/过渡金属吸附原子之间的显著竞争。在精细的物理量下,从三种金属原子中清楚地识别出不同的化学键。本文将详细讨论Al-/Ti-/Bi-和碱吸附石墨烯纳米带之间的重要区别,包括能带结构、导电电子密度与吸附原子浓度的关系、空间电荷分布、轨道分解DOSs和磁组态矩。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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