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- W1970890400 abstract "A series of amorphous carbon and hydrogen-containing amorphous carbon structures has been generated, by using classical Monte Carlo and molecular dynamics simulation techniques, respectively. The Brenner empirical bond order potential is used to generate hydrogenated amorphous carbon while that by Tersoff is used for amorphous carbon. The resulting structures are relaxed further using the density functional theory approach. Structures containing 15 at.% hydrogen are generated for various mass densities in order to investigate the effect of pressure changes on the properties of the hydrogenated amorphous carbon. The structures are analysed in terms of their sp3/sp2 ratio. The density of states (DOS), energy-loss near-edge structure (ELNES) and x-ray photoelectron spectroscopy (XPS) calculations are performed within the first-principles methodology on the generated carbon systems. The ELNES and the C 1s energy calculations are performed taking into account the core–hole effect. Our calculations show that depending on the density ρ, hydrogenated amorphous carbon can be classified into three categories: polymeric at low densities (ρ≤2.0 g cm−3), graphitic at intermediate densities (2.0 g cm−3 2.4 g cm−3)." @default.
- W1970890400 created "2016-06-24" @default.
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- W1970890400 date "2006-11-17" @default.
- W1970890400 modified "2023-10-09" @default.
- W1970890400 title "The effect of hydrogen on the electronic and bonding properties of amorphous carbon" @default.
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- W1970890400 doi "https://doi.org/10.1088/0953-8984/18/48/007" @default.
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