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Theoretical study of two I-h-symmetry-breaking C-60 isomers and their chlorinated species in core-excited and ground states
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-6706-651X
2012 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 539, 222-228 p.Article in journal (Refereed) Published
Abstract [en]

X-ray photoelectron (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra, as well as ground-state electronic/geometrical structures of two I-h-symmetry-breaking C-60 isomers (C2v- and C-s-symmetry, respectively) and their chlorinated species have been simulated at the density functional theory level. Effective changes in the electronic structure and simulated X-ray spectra have been observed after chlorination. Both spectra show strong isomer dependence, therefore the 'fingerprints' in the X-ray spectra provide a valuable way for isomer identification in further experimental and theoretical studies.

Place, publisher, year, edition, pages
2012. Vol. 539, 222-228 p.
Keyword [en]
WALES TRANSFORMATION; FULLERENES; ENERGY; STONE; BUCKMINSTERFULLERENE; APPROXIMATION; STABILITY; EXCHANGE; SPECTRA
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-99227DOI: 10.1016/j.cplett.2012.05.015ISI: 000305802600044Scopus ID: 2-s2.0-84862656263OAI: oai:DiVA.org:kth-99227DiVA: diva2:541915
Note
QC 20120726Available from: 2012-07-26 Created: 2012-07-23 Last updated: 2017-12-07Bibliographically approved

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Hua, Weijie

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