Structural and electronic properties of C6 cluster
Department of Applied Physics, National University of
Defense Technology, Changsha, 410073, P.R. China
Corresponding author: a firstname.lastname@example.org
Published online: 13 July 2005
First-principles total-energy calculations of structural properties of the carbon cluster C6 have been made using the full-potential augmented plane-waves plus local orbital (APW+LO) method with the generalized gradient approximation (GGA). Initiated from a hexagonal configuration, we performed geometry optimization with damped Newton dynamics. The computed ground state atomic configuration for C6 belongs to a monocyclic structure. The average bond length is 1.52 a.u. and the bond angle is , respectively, which are in agreement with the reported results.
PACS: 31.15.Ar – Ab initio calculations / 31.15.Qg – Molecule dynamics and other numerical method / 36.40.-c – Atomic and molecular clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005