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

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...

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Bibliographic Details
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
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Summary: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.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp212499h