Phys. Rev. B 37, 6504–6507 (1988)Ab initio pseudopotential–local-density description of the structural properties of small carbon clustersReceived 6 November 1987; published in the issue dated 15 April 1988 We have examined the structural and electronic properties of small carbon clusters (Cn, 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. © 1988 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.37.6504
DOI:
10.1103/PhysRevB.37.6504
PACS:
61.45.+s, 71.45.Nt, 61.50.Lt
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