Theoretical Investigations of the Reactions of N- and O-Containing Species on a C(100):H 2 × 1 Reconstructed Diamond Surface

Autor: Jeremy N. Harvey, W. Jeff Rodgers, Jason D. Pattle, Mark W. Kelly, Michael N. R. Ashfold, Sarah C. Halliwell

Publikováno v: Kelly, M W, Halliwell, S C, Rodgers, W J, Pattle, J D, Harvey, J N & Ashfold, M N R 2017, ' Theoretical investigations of the reactions of N and O containing species on a C(100):H 2×1 reconstructed diamond surface ', Journal of Physical Chemistry A, vol. 121, pp. 2046-2055 . https://doi.org/10.1021/acs.jpca.7b00466

Quantum mechanical and hybrid quantum mechanical/molecular mechanical cluster models were used to investigate possible reaction mechanisms whereby gas-phase NHx (x = 0–2), CNHx (x = 0, 1), and OH radicals can add to, and incorporate in, a C–C dim

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2b3bec883a1fb32329fc2f928c0b4c25
https://pubmed.ncbi.nlm.nih.gov/28207260