Ab initio studies of substituted diamond-like carbon clusters

Ab initio calculations at the Hartree—Fock and second-order perturbation (MP2) levels were performed on diamond-like clusters with a single nitrogen substitutional impurity. The largest cluster consists of 71 atoms and 387 basis function, and the MP2 calculations correlated all 177 valence electrons...

Full description

Saved in:
Bibliographic Details
Published in:Chemical physics letters 1991-09, Vol.183 (6), p.478-482
Main Authors: Liu, Jianjun, Feyereisen, Martin W., Almlöf, Jan, Rohlfing, Celeste McMichael, Sæbø, Svein
Format: Article
Language:English
Subjects:
Atomic and molecular clusters
Atomic and molecular physics
Exact sciences and technology
Physics
Studies of special atoms, molecules and their ions
clusters
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Ab initio calculations at the Hartree—Fock and second-order perturbation (MP2) levels were performed on diamond-like clusters with a single nitrogen substitutional impurity. The largest cluster consists of 71 atoms and 387 basis function, and the MP2 calculations correlated all 177 valence electrons. The results at the SCF level suggest that the odd electron introduced by the nitrogen atom is bound in a Rydberg-like state outside the cluster. However, inclusion of electron correlation makes this state considerably less diffuse. The use of fractional nuclear charges was also examined.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(91)80162-Q