Adsorption of NH2 on Graphene in the Presence of Defects and Adsorbates
| Autor: | Dmitry Solenov, Chad E. Junkermeier, Thomas L. Reinecke |
|---|---|
| Rok vydání: | 2013 |
| Předmět: |
Materials science
Graphene Ab initio Electronic structure Photochemistry Surfaces Coatings and Films Electronic Optical and Magnetic Materials law.invention General Energy Adsorption law Computational chemistry Nuclear binding energy Density functional theory Amine gas treating Physical and Theoretical Chemistry Linker |
| Zdroj: | The Journal of Physical Chemistry C. 117:2793-2798 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/jp309419x |
| Popis: | Amine, NH2, is of interest as a linker between organic molecules and graphene in novel biotechnologies. We used ab initio electronic structure calculations to study NH2 adsorption on graphene in the presence of surface defects and other adsorbates, including N, B, F, H, and OH. Amine is found to form a semi-ionic bond of 0.778 eV on pristine graphene. Its binding is found to be modified near other defects, and the adsorption energy is dependent on the neighbor order. |
| Databáze: | OpenAIRE |
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