Modeling vacancies and hydrogen impurities in graphene: a molecular point of view

DOI10.1016/J.PHYSLETA.2008.08.014MaRDI QIDQ644004zbMATH OpenOpenAlexFDO

Authors G. Forte, G. M. Lombardo, R. Vilardi, Antonio Grassi, Antonino La Magna, Giuseppe G. N. Angilella, Renato Pucci

Publication date 2 November 2011

Published in Physics Letters. A (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0808.0644

Mathematics Subject Classification ID

Classification and discrimination; cluster analysis (statistical aspects) (62H30) Symmetry breaking in quantum theory (81R40) Atomic physics (81V45) Quantum waveguides, quantum wires (82D77) Statistical mechanics of nanostructures and nanoparticles (82D80)

Abstract: We have followed a "molecular" approach to study impurity effects in graphene. This is thought as the limiting case of an infinitely large cluster of benzene rings. Therefore, we study several carbon clusters, with increasing size, from phenalene, including three benzene rings, up to coronene 61, with 61 benzene rings. The impurities considered were a chemisorbed H atom, a vacancy, and a substitutional proton. We performed HF and UHF calculations using the STO-3G basis set. With increasing cluster size in the absence of impurities, we find a decreasing energy gap, here defined as the HOMO-LUMO difference. In the case of H chemisorption or a vacancy, the gap does not decrease appreciably, whereas it is substantially reduced in the case of a substitutional proton. The presence of an impurity invariably induces an increase of the density of states near the HOMO level. We find a zero mode only in the case of a substitutional proton. In agreement with experiments, we find that both the chemisorbed H, the substitutional proton, and the C atom near a vacancy acquire a magnetic moment. The relevance of graphene clusters for the design of novel electronic devices is also discussed.

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Cites work

• Note on an Approximation Treatment for Many-Electron Systems
• Studies in Graphite and Related Compounds I: Electronic Band Structure in Graphite
• The Band Theory of Graphite

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(7)

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• Surface work function of chemically derived graphene: a first-principles study
• Pseudopotential carbon atom model in graphene lattice
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• HYDROGEN BONDING IN DIAMOND: A COMPUTATIONAL STUDY
• Vibrational properties of nanographene
• Самосогласованный расчет основного состояния водородоподобного атома углерода в решетке графена

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