Seminar Paper

Paper Information

video

sound

Persian Version

View:

174

Download:

96

Cites:

Information Seminar Paper

Title

18 LINKED NITROGENS AZA-FULLERENE; STRUCTURAL, VIBRATIONAL AND ELECTRONIC PROPERTIES

Author(s)

 NEKOEI A.R. | HAGHGOO S. | AZAMI M.

Pages

  -

Keywords

Not Registered.

Abstract

 IN THE RECENT PAST, AZA-FULLERENES HAVE ATTRACTED A GREAT DEAL OF INTEREST IN THE RESEARCH COMMUNITY OF PHYSICS, CHEMISTRY AND MATERIAL ENGINEERING DUE TO THEIR REMARKABLE STRUCTURAL, ELECTRONIC, OPTICAL AND MAGNETIC PROPERTIES [1, 2]. FOR EXAMPLE, IT HAS BEEN SHOWN THAT THE DOPED FULLERENES CAN EXHIBIT LARGE NONLINEARITIES OPTICAL PROPERTIES AND BE IDEAL CANDIDATES AS PHOTONIC DEVICES INCLUDING ALL-OPTICAL SWITCHING, DATA PROCESSING AND EYE AND SENSOR PROTECTION [3]. SRINIVASU ET AL., USING GAMESS SOFTWARE AND EMPLOYING DENSITY FUNCTIONAL THEORY (DFT) METHOD AT 6-31G BASIS SET, HAVE INVESTIGATED SEVERAL NITROGEN-DOPED HETEROFULLERENES WITH NO N-N LINK (INCLUDING C42N18) [4]. IT IS WELL-KNOWN THAT THE NEW TYPE OF DOPING COULD ALTER THE CHARGE DISTRIBUTIONS, THE ELECTRONIC STRUCTURES AND THE ENERGY GAPS BETWEEN THE LOWEST UNOCCUPIED MOLECULAR ORBITAL (LUMO) AND THE HIGHEST OCCUPIED MOLECULAR ORBITAL (HOMO) OF THE PARENT FULLERENES [5]. IN THE PRESENT WORK, WE INVESTIGATE TWO ISOMERS OF C42N18 AZA-FULLERENE WITH AND WITHOUT N–N LINK, USING THE AB INITIO HF METHOD AND ALSO B3LYP FUNCTIONAL OF DFT METHOD, BOTH AT 6-31G AND 6-31G (D) BASIS SETS. ALL CALCULATIONS HAVE BEEN PERFORMED EMPLOYING GAUSSIAN 03W PROGRAM PACKAGE AND ALSO USING NBO 5.0 SOFTWARE. DIFFERENT COMPUTED PROPERTIES SUCH AS MOLECULAR STRUCTURE, VIBRATIONAL FREQUENCIES, NBO ATOMIC CHARGES, DONOR-ACCEPTOR CHARGE TRANSFER, DIPOLE MOMENT, POLARIZABILITIES AND HYPERPOLARIZABILITIES OF THE NOVEL C42N18 AZA-FULLERENES (ONE ISOMER WITH LINKED NITROGENS AND THE OTHER WITH NO NITROGEN LINKED) HAVE BEEN INVESTIGATED AND COMPARED WITH EACH OTHER AND ALSO WITH THOSE OF C60 AND N60 NANOSTRUCTURE CAGES. THE RESULTS SHOW THAT THERE IS VARIATION IN BOTH POLARIZABILITY AND SECOND ORDER HYPERPOLARIZABILITY THAT SUGGESTS C42N18 COULD HAVE POTENTIAL APPLICATIONS TO BUILD THIRD-ORDER NONLINEAR OPTICAL MATERIALS. FURTHERMORE, THE STUDIED NITROGEN LINKED AZA-FULLERENE MAY HAVE POTENTIAL APPLICATIONS AS SEMICONDUCTOR COMPONENTS, AND ALSO, AS POSSIBLE BUILDING MATERIALS FOR NANOMETER ELECTRONICS AND PHOTONIC DEVICES, SINCE ITS BAND GAP IS SMALL DUE TO THE PRESENTED KIND OF DOPING.

Cites

  • No record.

    • References

  • No record.

    • Cite

    APA: Copy

    Nekoei, A.R., HAGHGOO, S., & AZAMI, M.. (2013). 18 LINKED NITROGENS AZA-FULLERENE; STRUCTURAL, VIBRATIONAL AND ELECTRONIC PROPERTIES. IRANIAN CHEMISTRY CONGRESS. SID. https://sid.ir/paper/915872/en

    Vancouver: Copy

    Nekoei A.R., HAGHGOO S., AZAMI M.. 18 LINKED NITROGENS AZA-FULLERENE; STRUCTURAL, VIBRATIONAL AND ELECTRONIC PROPERTIES. 2013. Available from: https://sid.ir/paper/915872/en

    IEEE: Copy

    A.R. Nekoei, S. HAGHGOO, and M. AZAMI, “18 LINKED NITROGENS AZA-FULLERENE; STRUCTURAL, VIBRATIONAL AND ELECTRONIC PROPERTIES,” presented at the IRANIAN CHEMISTRY CONGRESS. 2013, [Online]. Available: https://sid.ir/paper/915872/en

    Related Journal Papers

  • No record.

    • Related Seminar Papers

  • No record.

    • Related Plans

  • No record.

    • Recommended Workshops