Th doped carbon clusters ThCn (n = 1–7): Stability and bonding natures

Publication date: 1 July 2019Source: Computational and Theoretical Chemistry, Volume 1159Author(s): Fanrong Yang, Jiguang Du, Gang JiangAbstractThe hybrid HF/DFT functionals in conjunction with small-core pseudopotential have been employed to investigate the geometric and electronic structures of small ThCn (n = 1–7) clusters. The fan-type isomers were found to be more stable than the linear ones. Analyses on the incremental binding energies indicate that the clusters with even C atoms possess the higher stability than odd-numbered ones. The interaction natures of Th-C chemical bonds were revealed by the methods of bond overlap density of states (OPDOS), adaptive natural density partitioning (AdNDP) and electron localization function (ELF).Graphical abstractThe HF/DFT hybrid functionals in conjunction with small-core pseudopotential have been employed to investigate the geometric and electronic structures of small ThCn (n=1–7) clusters.

Source: Computational and Theoretical Chemistry - May 16, 2019 Category: Chemistry Source Type: research