Diaphite, a new type of surface with mixed sp 2 -sp 3 hybridization for adsorption and functionalization
| Autor: | Andrzej Radosz, Adam Olejniczak, Lukasz Radosinski, Filip Formalik |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Hydrogen Intermolecular force General Physics and Astronomy chemistry.chemical_element 02 engineering and technology Surfaces and Interfaces General Chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Bond order Surfaces Coatings and Films Adsorption chemistry Chemical physics Computational chemistry Ab initio quantum chemistry methods Phase (matter) 0103 physical sciences Surface modification Chemical binding 010306 general physics 0210 nano-technology |
| Zdroj: | Applied Surface Science. 404:154-161 |
| ISSN: | 0169-4332 |
| Popis: | We theoretically study a new carbon phase with mixed sp2-sp3 bond hybridization called diaphite. Using ab initio calculations and the adaptive intermolecular reactive bond order (AIREBO) potential approach, we show that the surface of this structure exhibits enhanced adsorption capabilities. Specifically, using hydrogen as a test adsorbate, we calculate that the chemical binding energy, depending on the configuration of hydrogen atoms, varies from 2.08 to 2.9 eV. Furthermore, the adsorption sites form a regular matrix; thus, we postulate that this new stable carbon phase may be a universal matrix for functionalization. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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