Ab initiopseudopotential–local-density description of the structural properties of small carbon clusters

Abstract

We have examined the structural and electronic properties of small carbon clusters (${\mathrm{C}}_{\mathrm{n}}$, n≤4) by using ab initio pseudopotentials, constructed within the local-density approximation, and a basis of Gaussian orbitals. We find this approach gives bond-bending and -stretching potentials comparable in accuracy to those obtained from ab initio quantum-chemistry methods.