An estimation of molecular dynamic behaviour in a liquid using core-loss spectroscopy

Yoshiki Matsui, Koichiro Seki, Akihide Hibara, Teruyasu Mizoguchi

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

We report an effective approach for estimating the dynamic behaviour of molecules in liquid from their core-loss spectra by combining molecular dynamics simulations and first-principles band-structure calculations. The carbon K-edge of the technologically important methanol was calculated, and the experimental spectra were well reproduced using the presented calculation method, which effectively included multiple-molecule interactions. Several peaks arose from the methanol molecules with different C-O bonding modes, and the splitting of those peaks was sensitively altered by the magnitude of the dynamic behaviour of molecules. These findings allow for estimation of the dynamic behaviour of molecules in liquids using core-loss spectroscopy, and the method offers the potential to identify the dynamic behaviour of the molecules in liquids with high spatial resolution, temporal resolution, and sensitivity.

Original languageEnglish
Article number3503
JournalScientific reports
Volume3
DOIs
Publication statusPublished - 2013 Dec 20
Externally publishedYes

ASJC Scopus subject areas

  • General

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