ePubs
The open archive for STFC research publications
Home
About ePubs
Content Policies
News
Help
Privacy/Cookies
Contact ePubs
Full Record Details
Persistent URL
http://purl.org/net/epubs/work/55687
Record Status
Checked
Record Id
55687
Title
Complete assignment of the vibrational modes of C60 by inelastic neutron scattering spectroscopy and periodic-DFT
Contributors
SF Parker (STFC Rutherford Appleton Lab.)
,
SM Bennington (STFC Rutherford Appleton Lab.)
,
JW Taylor (STFC Rutherford Appleton Lab.)
,
H Herman (Surrey U.)
,
I Silverwood (Glasgow U.)
,
P Albers (AQura GmbH)
,
K Refson (STFC Rutherford Appleton Lab.)
Abstract
In this paper we exploit the complementarity of inelastic neutron scattering (INS), infrared and Raman spectroscopies with ab initio calculations to generate an updated assignment of the vibrational modes of C60. We have carried out periodic-DFT calculations of the high temperature face centred cubic phase modelled as the standard structure and also of the low temperature simple cubic phase, the latter for the first time. Our assignment differs from all previous work, however, it is the only one that is able to successfully reproduce the INS spectrum in terms of both transition energies and intensities. In addition to the INS spectrum we are also able to quantitatively simulate the major features of the infrared and Raman spectra in the high temperature phase and the infrared spectrum in the low temperature phase.
Organisation
ISIS
,
CSE
,
ISIS-MARI
,
CSE-CMSG
,
STFC
Keywords
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
Phys Chem Chem Phys
13, no. 17 (2011): 7789-7804.
doi:10.1039/c0cp02956d
2011
Showing record 1 of 1
Recent Additions
Browse Organisations
Browse Journals/Series
Login to add & manage publications and access information for OA publishing
Username:
Password:
Useful Links
Chadwick & RAL Libraries
SHERPA FACT
SHERPA RoMEO
SHERPA JULIET
Journal Checker Tool
Google Scholar