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Ab initio studies of substituted diamond-like carbon clusters

✍ Scribed by Jianjun Liu; Martin W. Feyereisen; Jan Almlöf; Celeste McMichael Rohlfing; Svein Sæbø

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
384 KB
Volume
183
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 functions, and the MP2 calculations correlated ail I77 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.

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