Metastability of the three-dimensional prismane C-8 carbon cluster

Citation
Vf. Elesin et al., Metastability of the three-dimensional prismane C-8 carbon cluster, PHYS LOW-D, 11, 2000, pp. 91-100
Citations number
20
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICS OF LOW-DIMENSIONAL STRUCTURES
ISSN journal
02043467 → ACNP
Volume
11
Year of publication
2000
Pages
91 - 100
Database
ISI
SICI code
0204-3467(2000)11:<91:MOTTPC>2.0.ZU;2-Z
Abstract
Stability of recently predicted cage-like carbon cluster Cs (prismane) agai nst its transformations to lower energy structures is studied theoretically . The smallest energy barrier inhibiting prismane transformation is shown t o be 0.44 eV, in qualitative agreement with the value of activation energy for prismane decay calculated by molecular dynamics simulations. A rather h igh value of the barrier suggests the possibility of experimental observati on of this cluster at ambient pressure.