Comparative study on the structure and properties of small Cn and NaCn clusters
Department of Physics, East China University of Science and Technology, Shanghai, 200237, P.R. China
Corresponding author: a firstname.lastname@example.org
Revised: 28 August 2007
Published online: 24 October 2007
The structures, binding energies, and electronic properties of Cn and NaCn (n=2–12) clusters have been systematically investigated using density functional theory (DFT). A number of previously undiscovered isomers of NaCn clusters are reported, including fan-like, linear and three-dimensional structures. Moreover, NaCn clusters with even n are found to be more stable than those with odd n, in contrast with the case of Cn clusters.
PACS: 31.15.Ew – Density-functional theory / 36.40.-c – Atomic and molecular clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007