Phys. Rev. B 49, 8526–8528 (1994)Density-functional calculations of the structure and stability of C240
Density-functional calculations have been performed to determine optimized geometries and energies of C240 using the divide-and-conquer method. Six initial geometries were considered, resulting in convergence to two optimized configurations. The formation energies of the optimized structures are separated by approximately 0.07 eV/carbon atom. The lower-energy structure is highly spherical in agreement with preliminary studies and experimental observations. The higher-energy structure is polyhedrally faceted. The results support the conclusion that the most stable form of large carbon clusters is that of dense spherical caged structures. © 1994 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.49.8526
DOI:
10.1103/PhysRevB.49.8526
PACS:
61.46.+w
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.