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

Publication date: Available online 10 May 2019Source: Computational and Theoretical ChemistryAuthor(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 - Category: Chemistry Source Type: research
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