University of Surrey

Test tubes in the lab Research in the ATI Dance Research

Ab initio calculations of the structure and dynamics of C60 and C60 3-

Jones, R, Latham, CD, Heggie, MI, Torres, VJB, Öberg, S and Estreicher, SK (1992) Ab initio calculations of the structure and dynamics of C60 and C60 3- Philosophical Magazine Letters: structure and properties of condensed matter, 65 (6). pp. 291-298.

[img] PDF (deleted)
jones-PML-64-317.pdf
Restricted to Repository staff only
Available under License : See the attached licence file.

Download (216kB)
[img] PDF (licence)
SRI_deposit_agreement.pdf
Restricted to Repository staff only

Download (33kB)
[img] PDF
jones-PML-65-291.pdf
Restricted to Repository staff only
Available under License : See the attached licence file.

Download (216kB)

Abstract

A local-density-functional cluster method is used to calculate the structure and vibrational modes of C60. We find C–C lengths in good agreement with observed values. The effect of doping the molecule with three extra electrons is investigated and shown to result in a surprising shortening of the longer bonds. The second derivatives of the energy are evaluated and have enabled, for the first time, all the normal modes of the molecule to be found. We find these to be in fair agreement with the available experimental results.

Item Type: Article
Authors :
AuthorsEmailORCID
Jones, RUNSPECIFIEDUNSPECIFIED
Latham, CDUNSPECIFIEDUNSPECIFIED
Heggie, MIUNSPECIFIEDUNSPECIFIED
Torres, VJBUNSPECIFIEDUNSPECIFIED
Öberg, SUNSPECIFIEDUNSPECIFIED
Estreicher, SKUNSPECIFIEDUNSPECIFIED
Date : 1 June 1992
Identification Number : https://doi.org/10.1080/09500839208206000
Related URLs :
Depositing User : Symplectic Elements
Date Deposited : 28 Mar 2017 13:49
Last Modified : 28 Mar 2017 13:49
URI: http://epubs.surrey.ac.uk/id/eprint/790084

Actions (login required)

View Item View Item

Downloads

Downloads per month over past year


Information about this web site

© The University of Surrey, Guildford, Surrey, GU2 7XH, United Kingdom.
+44 (0)1483 300800