BONDING IN (ETA(6)-C6H6)M AND (ETA(6)-C6H6)M- A LOCAL SPIN-DENSITY STUDY(, M=TI,CR,NI, AND CU )

Authors
OUHLAL A SELMANI A YELON A
Citation
A. Ouhlal et al., BONDING IN (ETA(6)-C6H6)M AND (ETA(6)-C6H6)M- A LOCAL SPIN-DENSITY STUDY(, M=TI,CR,NI, AND CU ), Chemical physics letters, 243(3-4), 1995, pp. 269-274
Citations number
37
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
243
Issue
3-4
Year of publication
1995
Pages
269 - 274
Database
ISI
SICI code
0009-2614(1995)243:3-4<269:BI(A(A>2.0.ZU;2-U
Abstract
A density functional approach is used to study the interactions betwee n M (M(+)) and benzene (M = Ti, Cr, Ni or Cu) as model systems for pol ymer surface functional group/metal atom reactions leading to metalliz ation. The calculated electronic and geometric structures are in agree ment with those obtained in a previous MCPF study. The calculated diss ociation energies agree well with experiments. Ti is found to bond to benzene more strongly than Ni, while Cu interacts very weakly with ben zene.