Theoretical X-ray absorption investigation of the uniaxial compression of hexagonal graphite
2007 (English)In: Canadian journal of chemistry (Print), ISSN 0008-4042, E-ISSN 1480-3291, Vol. 85, no 10, 837-842 p.Article in journal (Refereed) Published
The X-ray absorption (XAS) and powder X-ray diffraction (XRD) spectra for the intermediate structures along uniaxial c-axis compression of hexagonal graphite are studied with the first-principles pseudopotential plane wave method. Comparison with experiment is made whenever results are available. A transformation from graphite to a new carbon phase was observed in the simulation. The new phase consists of alternating linkages of the graphite layers via the formation of C-C sigma bonds. The calculated XAS and XRD reproduced most but not all of the features observed in a recent experiment. Comments are made on the reliability of the computational procedures to reproduce the XAS of these structures.
Place, publisher, year, edition, pages
2007. Vol. 85, no 10, 837-842 p.
graphite, uniaxial compression, ab initio, X-ray absorption spectroscopy
IdentifiersURN: urn:nbn:se:su:diva-55250DOI: 10.1139/V07-102ISI: 000250820900026OAI: oai:DiVA.org:su-55250DiVA: diva2:402552
authorCount :32011-03-082011-03-072011-03-08Bibliographically approved