Patterned Partially Hydrogenated Graphene (C4H) and Its One-Dimensional Analogues: A Computational Study

• Published in: Journal of physical chemistry. C 2012-02, Vol.116 (7), p.4526-4534
• Main Authors: Li, Yafei, Chen, Zhongfang
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Cross-disciplinary physics: materials science; rheology; Electron states; Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Exact sciences and technology; Fullerenes and related materials; diamonds, graphite; Materials science; Methods of electronic structure calculations; Nanoscale materials and structures: fabrication and characterization; Nanotubes; Physics; Specific materials
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp212499h

By means of density functional theory (DFT) computations, we systematically studied the structural and electronic properties of the experimentally just achieved new two-dimensional (2D) hydrocarbon  the patterned partially hydrogenated graphene with formula C4H ( Adv. Mater 2011, 23, 4497 ), and in particular its one-dimensional (1D) analogues. The C4H layer is a stable 2D crystal featured with periodic Clar sextet aromatic rings and is semiconducting with a wide band gap; however, this single-sided patterned partially hydrogenated C4H layer can only be obtained when the possibility of double-sided hydrogenation is excluded, since the double-sided graphane-embedded structure is energetically more favorable. The 1D C4H nanotubes, rolled up by the C4H layer, exhibit excellent thermodynamic properties and all have a wide band gap regardless of the tube diameter and chirality. In contrast, cutting the C4H layer into 1D C4H nanoribbons can result in rich electronic characteristics: they can be metallic or semiconducting depending on the chirality and edge configuration.