Molecular adsorption of iminotriazine derivatives on graphene
نویسندگان
چکیده
منابع مشابه
Molecular adsorption on graphene.
Current studies addressing the engineering of charge carrier concentration and the electronic band gap in epitaxial graphene using molecular adsorbates are reviewed. The focus here is on interactions between the graphene surface and the adsorbed molecules, including small gas molecules (H(2)O, H(2), O(2), CO, NO(2), NO, and NH(3)), aromatic, and non-aromatic molecules (F4-TCNQ, PTCDA, TPA, Na-N...
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alchemical derivatives Yasmine S. Al-Hamdani, 2 Angelos Michaelides, 3 and O. Anatole von Lilienfeld a) Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London, WC1H 0AH, U.K. Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, U.K. Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, U.K...
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Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based periodic density functional theory. A 5 x 5 surface unit cell has been adopted to study single and multiple adsorptions of H atoms. Binding and barrier energies for sequential sticking have been computed for a number of configuration...
متن کاملExploring dissociative water adsorption on isoelectronically BN doped graphene using alchemical derivatives.
The design and production of novel 2-dimensional materials have seen great progress in the last decade, prompting further exploration of the chemistry of such materials. Doping and hydrogenating graphene are an experimentally realised method of changing its surface chemistry, but there is still a great deal to be understood on how doping impacts on the adsorption of molecules. Developing this u...
متن کاملOrigin of anomalous strain effects on the molecular adsorption on boron-doped graphene.
When compressive strain is applied to a single-layered material, the layer generally ripples along the third dimension to release the strain energy. In contrast, such a rippling effect is not favored when it is under tensile strain. Here, using first-principles density-functional calculations, we show that molecular adsorption on boron-doped graphene (BG) can be largely tuned by exploiting the ...
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ژورنال
عنوان ژورنال: Journal of Physics: Materials
سال: 2020
ISSN: 2515-7639
DOI: 10.1088/2515-7639/ab953d