Dresden 2020 – wissenschaftliches Programm
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DS 29.1: Poster
Mittwoch, 18. März 2020, 15:00–18:00, P1A
On the detection of hydrogenated cyclocarbon by a graphene sheet — •Dominguez Gutierrez Francisco Javier1, Martinez-Flores Cesar2, Krstic Predrag3, and Cabrera-Trujillo Remigio4 — 1Max-Planck-Institut für Plasmaphysik, Boltzmannstrasse 2, 85748 Garching, Germany — 2Departamento de Quimica, Division de Ciencias Basicas e Ingenieria, Universidad Autonoma Metropolitana-Iztapalapa, Mexico City, Mexico — 3Institute for Advanced Computational Science, Stony Brook University, Stony Brook, NY 11749, USA — 4Instituto de Ciencias Fisicas, Universidad Nacional Autonoma de Mexico, Cuernavaca, Mexico
In this work, we carry out a theoretical and computational study of the hydrogenated cyclocarbon molecule adsorption by a graphene sheet. We utilize the self-consistent-charge density-functional tight-binding method and the electron-nuclear-dynamics approach to model the hydrogenation of a C18 by atomic and molecular hydrogen irradiation in an impact energy range of 0.5*25 eV. Quantum Classical Molecular dynamics simulations are performed to compute the probability of C18H molecules formation as a function of the impact energy. The carbon ring is previously thermalized to 5 and 300 K, which is deformed by the hydrogen bound after hydrogen irradiation at energies below 5 eV. Cx fragmentation rates cases after collision are also reported. Therefore, we investigate the adsorption rates of pristine and C18H molecules by a graphene sheet at 1 and 2 eV to explore electronic properties of a 2D carbon material.