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Title: <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>
Authors: Jorge, F E
Morigaki, M K
Jorge, Sara S
Keywords: Fullerenes
Electronic structures
Electric properties
Density functional calculations
Issue Date: Jul-2012
Publisher: NISCAIR-CSIR, India
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 C<sub>60</sub> 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 C<sub>20</sub>, C<sub>24</sub>, C<sub>26</sub>, C<sub>28</sub>, C<sub>30</sub>, C<sub>32</sub>, C<sub>36</sub>, C<sub>38</sub>, C<sub>44</sub>, C<sub>50</sub>, C<sub>60</sub>, and C<sub>70</sub> are evaluated.</span></span>
Description: 911-916
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.51A(07) [July 2012]

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