Dissociation of dinitrogen on iron clusters: a detailed study of the Fe + N case

• Published in: Physical chemistry chemical physics : PCCP Vol. 23; no. 3; pp. 2166 - 2178
• Main Authors: Chen, Bole, Gutsev, Gennady L, Sun, Weiguo, Kuang, Xiaoyu, Lu, Cheng, Gutsev, Lavrenty G, Aldoshin, Sergey M, Ramachandran, Bala R
• Format: Journal Article
• Published: 28.01.2021

The coalescence of two Fe 8 N as well as the structure of the Fe 16 N 2 cluster were studied using density functional theory with the generalized gradient approximation and a basis set of triple-zeta quality. It was found that the coalescence may proceed without an energy barrier and that the geomet...