All-Electron DFT Modeling of SWCNT Growth Initiation by Iron Catalyst

Abstract

Abstract. Electronic and geometrical structures of Fe 4 C n (CO) m (n+m≤6) and Fe 4 C n (n=7-16) clusters along with their singly negatively and positively charged ions are computed using density functional theory with generalized gradient approximation (DFT-GGA). Isomers with CO bonded directly to the iron atoms and bonded to a carbon atom chemisorbed on the cluster surface are optimized for the Fe 4 C 2 CO, Fe 4 C 2 (CO) 2 , Fe 4 C 3 CO, and Fe 4 C 4 CO series. The computed total energies are used to estimate the energetics of the Boudouard disproportionation reactions