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The effect of hydrogen on the electronic and bonding properties of amorphous carbon
| Content Provider | Semantic Scholar |
|---|---|
| Author | Titantah, John T. Lamoen, Dirk Neyts, Erik C. Bogaerts, Annemie |
| Copyright Year | 2006 |
| Abstract | 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 firstprinciples 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 < |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://www.uantwerpen.be/images/uantwerpen/container2642/files/jpcm06effect.pdf |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Aggregate data Bond order potential Carbon Dioxide Carbon-Carbon Lyases Categories Classification DOS Density functional theory Electronic density Energy level Functional theories of grammar Graphite Hydrogen Markov chain Molecular Dynamics Molecular dynamics Monte Carlo method Photoelectric effect Polymers Pyschological Bonding Quantum mechanics Relaxation Ring device Roentgen Rays Simulation Supernumerary maxillary right third molar X-Ray Photoelectron Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
