Doping of fullerenes has received considerable attention, both experimentally and theoretically, as a tool to fine tuning their physical and chemical properties. In this contribution we report the geometrical structure, the relative stability and the spectroscopic properties of several isomers of the C48(BN)6 cage. Calculations were carried out at the B3LYP/6-31G* level of theory and each optimized structure was characterized by computing vibrational frequencies along with Raman and IR intensities. The lowest energy structures were further characterized by modeling their absorption spectra with semiempirical and TDDFT calculations of excitation energies. Owing to symmetry lowering with respect to C60, the first allowed transitions of the more stable C48(BN)6 cages appear at lower energies. Despite this, the HOMO-LUMO energy gap, a measure of the semiconducting property, is only slightly reduced for the more stable structures of the C48(BN)6 cage, compared to C60. The calculated ESP charge distributions indicate considerable localization of charge on the hetero-atoms. As a result, these isomers are expected to have more interesting properties than C60 owing to their enhanced intermolecular interactions.

Structure, stability and spectroscopic properties of C48(BN)6 heterofullerenes / Emanuela Emanuele; Fabrizia Negri; Giorgio Orlandi. - STAMPA. - (2006), pp. 244-244. (Intervento presentato al convegno XXII Congresso Nazionale della Societa' Chimica Italiana SCI2006 tenutosi a Firenze, Italia nel 10-15 settembre 2006).

Structure, stability and spectroscopic properties of C48(BN)6 heterofullerenes

NEGRI, FABRIZIA;ORLANDI, GIORGIO
2006

Abstract

Doping of fullerenes has received considerable attention, both experimentally and theoretically, as a tool to fine tuning their physical and chemical properties. In this contribution we report the geometrical structure, the relative stability and the spectroscopic properties of several isomers of the C48(BN)6 cage. Calculations were carried out at the B3LYP/6-31G* level of theory and each optimized structure was characterized by computing vibrational frequencies along with Raman and IR intensities. The lowest energy structures were further characterized by modeling their absorption spectra with semiempirical and TDDFT calculations of excitation energies. Owing to symmetry lowering with respect to C60, the first allowed transitions of the more stable C48(BN)6 cages appear at lower energies. Despite this, the HOMO-LUMO energy gap, a measure of the semiconducting property, is only slightly reduced for the more stable structures of the C48(BN)6 cage, compared to C60. The calculated ESP charge distributions indicate considerable localization of charge on the hetero-atoms. As a result, these isomers are expected to have more interesting properties than C60 owing to their enhanced intermolecular interactions.
2006
Atti del Convegno "XXII Congresso Nazionale della Societa' Chimica Italiana SCI2006"
244
244
Structure, stability and spectroscopic properties of C48(BN)6 heterofullerenes / Emanuela Emanuele; Fabrizia Negri; Giorgio Orlandi. - STAMPA. - (2006), pp. 244-244. (Intervento presentato al convegno XXII Congresso Nazionale della Societa' Chimica Italiana SCI2006 tenutosi a Firenze, Italia nel 10-15 settembre 2006).
Emanuela Emanuele; Fabrizia Negri; Giorgio Orlandi
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/36390
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