Density Functional Study of Methyl Chemisorption on Polycyclic Aromatic Hydrocarbons

• Published in: Chemphyschem Vol. 7; no. 6; pp. 1311 - 1321
• Main Authors: Unterreiner, Barbara V., Carissan, Yannick, Klopper, Wim
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 12.06.2006; WILEY‐VCH Verlag; Wiley; Wiley-VCH Verlag
• Subjects: Chemical Sciences; chemisorption; Chemistry; density functional calculations; Exact sciences and technology; General and physical chemistry; hydrocarbons; methyl radicals; or physical chemistry; Solid-gas interface; Surface physical chemistry; Theoretical and; transition structures; Chemisorption; density functional calculations; Methyl radicals; Density functional; Hydrocarbon; Organic free radical; hydrocarbons; Polycyclic compound; Calculation; Condensed benzenic compound; transition stryctures

The reactions of methyl radicals with large (up to C96H24) polycyclic aromatic hydrocarbons (PAHs) are studied by density functional calculations to shed light on the experimentally observed deposition of carbon on highly oriented pyrolytic graphite (HOPG), which occurs when hot HOPG (decorated by n...