边缘修饰石墨烯纳米带中的平面四配位碳带。

Planar tetracoordinate carbon strips in edge decorated graphene nanoribbon.

机构信息

Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.

出版信息

J Am Chem Soc. 2010 Apr 28;132(16):5554-5. doi: 10.1021/ja1002026.

DOI:10.1021/ja1002026

PMID:20355698

Abstract

We predicted highly stable Cu-decorated zigzag graphene nanoribbons (ZGNRs) containing planar tetracoordinate carbon (ptC) strip(s). The computed electronic band structures suggest that the Cu-decorated ZGNRs are semiconducting. The Hirshfeld spin analysis suggests significant spin distribution at the edge ptC atoms. The two ptC strips are antiferromagnetically coupled, even though the edge Cu atoms do not exhibit significant magnetism. The stability of the multicenter ptC strip stems from both the highly delocalized pi orbital of ZGNRs and nearly perfect match between Cu-Cu bonding geometries and carbon atoms at the ZGNR edges.

摘要

我们预测了含有平面四配位碳（ptC）条带的高度稳定的 Cu 修饰的锯齿形石墨烯纳米带（ZGNRs）。计算出的电子能带结构表明，Cu 修饰的 ZGNRs 是半导体。Hirshfeld 自旋分析表明，在边缘 ptC 原子处存在明显的自旋分布。尽管边缘 Cu 原子没有表现出明显的磁性，但两条 ptC 带是反铁磁耦合的。多中心 ptC 条带的稳定性源自 ZGNRs 的高度离域 pi 轨道以及 Cu-Cu 键合几何形状与 ZGNR 边缘处的碳原子之间几乎完美的匹配。