QUANTUM-CHEMICAL INVESTIGATIONS OF SINGLE WALL CARBON NANOTUBE HYDROGENATION PROCESSES

摘要

Calculations of electron energetic characteristics of atomic hydrogen adsorption processes on external and internal surfaces of (6,6) and (10, 0) single-walled carbon nano-tubes (SWNTs) having cylindrical symmetry have been carried out. Ionic-embedded cova-lent-cyclic cluster (IECCC) and molecular cluster models within the framework of semi-empirical quantum-chemical scheme MNDO well shown in the theoretical researches of electronic molecular and periodic solid-state structures have been used. The electronic and energy characteristics of the hydrogenation processes have been analyzed, and the most energetically favorable SWNT hydride structures have been determined. The mechanisms of SWNT hydrogenation processes have been investigated.