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LDF calculations on large fullerenes and onions

Heggie, MI, Terrones, M, Eggen, BR, Jungnickel, G, Jones, R, Latham, CD, Briddon, PR and Terrones, H (1997) LDF calculations on large fullerenes and onions In: Fullerenes: Chemistry, Physics, and New Directions IX, 1997-05-04 - 1997-05-09, Montreal, Canada.

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Local density functional total energy calculations have been performed on a series of I-h and non-l(h) fullerenes up to the C-840 onion (C-60@C-240@C-540) with a large basis. The ground states of C-300 and C-840 onions as well as their constituent single shells are facetted. The Ih facetted onion is found to have a small intershell energy of about 11 meV/atom comparable with that in simple hexagonal graphite. It appears that three routes to spherical particles: forcing spherical shape on I-h onions, introducing extra non-hexagonal rings into the outer shell and introducing an arbitrary misalignment between shells, all result in comparable increases in formation energy (0.08 eV/atom) above their aligned, facetted counterparts.

Item Type: Conference or Workshop Item (UNSPECIFIED)
Authors :
Heggie, MI
Terrones, M
Eggen, BR
Jungnickel, G
Jones, R
Latham, CD
Briddon, PR
Terrones, H
Date : 1997
Contributors :
ContributionNameEmailORCID, KM, RS Electrochemical Society,
Depositing User : Symplectic Elements
Date Deposited : 28 Mar 2017 14:13
Last Modified : 31 Oct 2017 14:54

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