Characterization of C20 fullerene and its isolated C20‐nGen derivatives (n = 1‐5) by alternating germanium atom(s) in equatorial position: A DFT survey. Issue 1 (27th February 2018)

• Record Type: Journal Article
• Authors: Baei, Mohammad T.; Koohi, Maryam; Shariati, Minoo
• Is Part Of: Heteroatom chemistry. Volume 29:Issue 1(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-02-27
• Subjects: binding energy -- DFT -- heterofullerene -- NICS -- stability; Heterocyclic chemistry -- Periodicals; 547.59
• DOI: 10.1002/hc.21410
• Languages: English
• ISSNs: 1042-7163

Abstract

Abstract: DFT calculations are applied to compare and contrast germanium atom(s) substitutedC 20‐ n G e n heterofullerenes with n = 1‐5, where the substitution is completely isolated from each other by means of one carbon atom in equatorial position. The structural stabilities, geometry, and electronic properties ofC 20 and its heterofullerene derivatives are compared and contrasted at M062X/6‐311++G**, B3LYP/AUG‐cc‐pVTZ, B3LYP/6‐311++G**, B3LYP/6‐311+G*, and B3PW91/6‐311++G** levels of theory. Vibrational frequency analysis shows that all of the heterofullerenes are real minima. Contrary to identical bonds inC 20, contractions of C=C double bonds are encountered at the expense of longer C―Ge bonds inC 20‐ n G e n . In contrast to previous reports on silicon doped heterofullerenes, none of the computed heterofullerenes collapses to open cage structures. Successive Ge doping onC 20 induces more positive atomic charge on Ge atoms and more negative charge on C atoms. High charge transfer on the surfaces of our stable heterofullerenes provokes further investigations on their possible application for hydrogen storage. As to band gap, binding energy, heat of atomization per carbon, nucleus‐independent chemical shift, aromaticity, and the smallest vibrational frequencyC 19 Ge immerges with the highest value. The reactivity in terms of ionization potential, nucleophilicity, electrophilicity, hardness, softness, maximum electronic charge, and proton affinity issues predictsC 19 Ge as the most stable heterofullerene against electronic excitation.