Theoretical X-ray absorption investigation of the uniaxial compression of hexagonal graphite

Autor:	Dawn M. Shaw, Michael Odelius, John S. Tse
Rok vydání:	2007
Předmět:	Diffraction X-ray absorption spectroscopy Hexagonal crystal system Chemistry Organic Chemistry X-ray Analytical chemistry General Chemistry Compression (physics) Catalysis Spectral line Crystallography Graphite Absorption (chemistry)
Zdroj:	Canadian Journal of Chemistry. 85:837-842
ISSN:	1480-3291 0008-4042
DOI:	10.1139/v07-102
Popis:	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 σ 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.Key words: graphite, uniaxial compression, ab initio, and X-ray absorption spectroscopy.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e6de07753e52c4cd8290e39f9dd32024 https://doi.org/10.1139/v07-102 Zobrazit plný text záznamu Plný text ve formátu PDF