Electronic structures and spectral characteristics of the six C32 fullerene isomers.
Spectrochim Acta A Mol Biomol Spectrosc
; 212: 180-187, 2019 Apr 05.
Article
en En
| MEDLINE
| ID: mdl-30639911
ABSTRACT
In this paper, the six C32 isomers which were of crucial importance in the manufacture of new electronic components were identified by X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS). For the discernment, geometry optimizations of the six isomers have been carried out, and the C1s XPS and NEXAFS spectra have been simulated in the frame of density functional theory (DFT). XPS spectra, as accurately reflection of different chemical environments where a particular element was located, provided an effective way to identify the six isomers of C32. The NEXAFS spectra, which were commonly used in the electronic structure detection, captured information of unoccupied orbital and showed many recognizable characteristics. To further investigate the source of spectral features, the spectral components calculated from different types of carbon atoms in each C32 isomer also have been well explored and discussed.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
Spectrochim Acta A Mol Biomol Spectrosc
Asunto de la revista:
BIOLOGIA MOLECULAR
Año:
2019
Tipo del documento:
Article