<span style="font-size:11.0pt;font-family: "Times New Roman";mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: Mangal;mso-ansi-language:EN-US;mso-fareast-language:EN-US;mso-bidi-language: HI" lang="EN-US">Quantum chemical investigations on determination of electronic, structural and electric properties of some even carbon cage fullerenes</span>

Abstract

<span style="font-size:11.0pt;font-family: " times="" new="" roman";mso-fareast-font-family:"times="" roman";mso-bidi-font-family:="" mangal;mso-ansi-language:en-us;mso-fareast-language:en-us;mso-bidi-language:="" hi"="" lang="EN-US">The electronic structures and geometries of even carbon cage fullerenes in gas phase are investigated at the B3LYP/DZP level of theory. The potential relationship between geometric factors and stability is systematically examined. The extra stability of C₆₀ has been confirmed by the shorter <span style="mso-bidi-font-style:italic">mean bond length, smaller angle strain, and widest energy gap. From optimized geometries and using non-hybrid and hybrid functionals along with the AXZP (X = D, T, and Q) basis sets, static dipole polarizabilities of C₂₀, C₂₄, C₂₆, C₂₈, C₃₀, C₃₂, C₃₆, C₃₈, C₄₄, C₅₀, C₆₀, and C₇₀ are evaluated.</span></span>