Structure, Vibrational and Electronic Spectra of Heterofullerene C48(BN)6
We report the geometrical structure, vibrational, and excitation spectra of novel, fullerene - analog C{sub 48}(BN){sub 6} using density functional calculations. The lowest energy structure is one in which B-N bonding is present as boron and nitrogen occupy each of the twelve pentagons of the fullerene cage. The cluster is polar with a net dipole moment of 0.55 Debye, which indicates an enhanced tendency toward reactivity with other media. The excitation spectrum shows that the lowest transition of 1.75 eV is dipole-allowed. The optical gap of C{sub 48}(BN){sub 6} is redshifted by 1.17 eV relative to that of C{sub 60}, suggesting possible use as single-molecule fluorescent probes for various applications.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 15013913
- Report Number(s):
- UCRL-JRNL-201881; CHPLBC; TRN: US0801324
- Journal Information:
- Chemical Physics Letters, Vol. 387; ISSN 0009-2614
- Country of Publication:
- United States
- Language:
- English
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