Energetics, barriers and vibrational spectra of partially and fully hydrogenated hexagonal boron nitride
| Autor: | Annalisa Fasolino, Mikhail I. Katsnelson, Jaap M. H. Kroes |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
inorganic chemicals
Materials science Hydrogen Diffusion Theory of Condensed Matter General Physics and Astronomy chemistry.chemical_element Hexagonal boron nitride 02 engineering and technology 01 natural sciences chemistry.chemical_compound Computational chemistry 0103 physical sciences Physical and Theoretical Chemistry 010306 general physics GeneralLiterature_REFERENCE(e.g. dictionaries encyclopedias glossaries) Bond strength Energetics 021001 nanoscience & nanotechnology 3. Good health Crystallography chemistry Chemisorption Boron nitride 0210 nano-technology Vibrational spectra |
| Zdroj: | PCCP Physical Chemistry Chemical Physics, 18, 28, pp. 19359-19367 PCCP Physical Chemistry Chemical Physics, 18, 19359-19367 |
| ISSN: | 1463-9076 |
| Popis: | We study hydrogen chemisorption at full coverage and low concentrations on hexagonal boron nitride (h-BN). Chemisorption trends reveal the complex nature of hydrogenation. Barriers for diffusion are found to be significantly altered by the presence of additional H atoms. Moreover, the presence of a Stone-Wales defect may dramatically enhance the bond strength of H to the h-BN surface. These findings provide new insights to understand and characterize hydrogenated boron nitride. |
| Databáze: | OpenAIRE |
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