Theoretical investigation atomic hydrogen interaction with disulfide nanotubes of various diameter and chirality


I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Krzhizhanovsky str., 3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2008, #10


Potential adsorption centers of atomic hydrogen were investigated by extended Huckel method for group of 2H-MoS2 zig-zag (n, 0) and armchair (n, n) (n=6, 8, 10, 12, 14) nanotubes with and without defects and also for ТіS2 (6,6) nanotube. Within the frames of the used model the centers of adsorption of atomic hydrogen are sulfur atoms and the vacancies formed after removal of sulfur atoms. Presence of vacancies for all tubes increases energy of adsorption. Adsorption energy tends to increase at increase in diameter of a tube. Adsorption ability of armchair nanotubes is expressed more strongly, than zig-zag nanotubes one