Theoretical investigation of assembled (CdTe)12×N (N = 1–5) multi-cage nanochains

New highly stable structures, (CdTe)12×N (N = 1–5) multi-cage nanochains, are proposed and have been investigated by density functional theory. The (CdTe)12 single cage is considered as the building block to assemble two different types of multi-cage nanochains, interconnecting two cages by their four-membered rings and interconnecting two cages by their six-membered rings. The structural and electronic properties are studied in detail. Particular attention is paid to the effects of the number of cages and assembled mode, the connection method of cages, on these properties. The results show that the multi-cage nanochains have higher stability compared with the single cage, and the stability varies with the growth of nanochains and the assembled mode. The properties of energy gap, density of state, charge density distribution, etc., strongly rely on the assembled mode and the number of cages, revealing that the assembled mode and the number of cages are two important factors.

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► Assembled (CdTe)12×N multi-cage nanochains are proposed.
► The properties are investigated by density functional theory (DFT).
► Multi-cage nanochains are more stable than single cage.
► Energy gap is sensitive to the size of nanochains.
► Assembled mode and the number of cages are two important factors.