Abstract
The unparalleled geometric and electronic structures along with the fascinating properties of cyclo[18]carbon, a new member in the carbon allotrope family, is found to be a riveting molecule. Density functional theory (DFT) calculations were accomplished to probe the structure, stability and properties of sandwich structures of 3d-transition series metal atoms with C18 rings. Results reveal that among all the 3d-transition metal atoms only the Zn atom forms a stable super sandwich-like structure with C18 (i.e., C18-Zn-C18). Ab initio molecular dynamic simulation was carried out to attain the comprehensive understanding of the stability of the C18-Zn-C18 complex. Result indicates that the non-covalent interaction plays a vital role in stabilizing the C18-Zn-C18 super sandwich complex which is further supported by atoms in molecules and extended transition state-natural orbital for chemical valence analysis. The Kohn–Sham band structure and density of state calculations were performed to investigate the periodic tube-like structures obtained using C18 and Zn. The calculated band gap using HSE06 in conjunction with TZP of Zn@C18 is found to be 0.49 eV.
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