Tetra-penta-deca-hexagonal-graphene (TPDH-graphene) hydrogenation patterns: dynamics and electronic structure

CC Oliveira and M Medina and DS Galvao and PAS Autreto, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13088-13093 (2023).

DOI: 10.1039/d3cp00186e

The advent of graphene has renewed the interest in other 2D carbon-based materials. In particular, new structures have been proposed by combining hexagonal and other carbon rings in different ways. Recently, Bhattacharya and Jana have proposed a new carbon allotrope, composed of different polygonal carbon rings containing 4, 5, 6, and 10 atoms, named tetra-penta-deca-hexagonal-graphene (TPDH-graphene). This unusual topology results in interesting mechanical, electronic, and optical properties with several potential applications, including UV protection. Like other 2D carbon structures, chemical functionalizations can be used to tune TPDH-graphene's physical/chemical properties. In this work, we investigate the hydrogenation dynamics of TPDH-graphene and its effects on its electronic structure, combining DFT and fully atomistic reactive molecular dynamics simulations. Our results show that H atoms are mainly incorporated on tetragonal ring sites (up to 80% at 300 K), leading to the appearance of well-delimited pentagonal carbon stripes. The electronic structure of the hydrogenated structures shows the formation of narrow bandgaps with the presence of Dirac cone-like structures, indicative of anisotropic transport properties.

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