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Charge Influence on the Nitrogen Molecule Adsorption in Porous Silicon: An Ab Initio Molecular Dynamics Study
Author(s) -
Barrita Lilia P.,
Raga Micaela J.,
Wang Chumin
Publication year - 2020
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201900243
Subject(s) - chemisorption , chemistry , density functional theory , ab initio , adsorption , molecule , ab initio quantum chemistry methods , porous silicon , molecular dynamics , nitrogen , infrared spectroscopy , computational chemistry , silicon , organic chemistry
A first‐principles study on the adsorption of nitrogen atom (N), nitrogen molecule (N 2 ), and nitrogen oxides into the hydrogen‐passivated surface of porous silicon (PSi) is presented. This study is conducted within the Car–Parrinello molecular dynamics (MD) framework based on the density functional theory and using a parallelized code developed for the plane‐wave basis with pseudopotentials. The MD results reveal the chemisorption of N atom and of nitrogen dioxide (NO 2 ), in contrast to no permanent bonding found for the N 2 , nitric oxide (NO), and nitrous oxide (N 2 O) cases. For the latter, a study of the electric charge effects on the kinetics and chemisorption is performed. The lattice vibrational modes and infrared (IR) absorption spectra are further calculated by means of the density functional perturbation theory. The difference between IR spectra obtained from PSi with and without the adsorbed N 2 O molecule reveals its IR‐active modes, which are compared with measured vibrational frequencies of gaseous N 2 O.