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Ab initio cluster simulation of N-doped tetrahedral amorphous carbon

โœ Scribed by Ariel A Valladares; Alexander Valladares; Renela M Valladares; Mary A McNelis


Book ID
117149151
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
395 KB
Volume
231
Category
Article
ISSN
0022-3093

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## Abstract Theoretical studies on BC~__n__~ (__n__=1โ€“6) clusters are carried out using density functional theory, Mรธllerโ€“Plesset secondโ€order perturbation theory (MP2), coupledโ€cluster calculations including up to triple excitations (CCSD(T)), and higherโ€level approaches. All possible isomers depe