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6931991 
Journal Article 
Understanding Peierls distortion in one-dimensional infinite V-chain and V-Bz multi-decker complex 
Dutta, S; Mandal, TK; Datta, A; Pati, SK; , 
2009 
Yes 
Chemical Physics Letters
ISSN: 0009-2614 
ELSEVIER SCIENCE BV 
AMSTERDAM 
133-136 
WOS:000269345300027 
We perform first-principles calculations based on density-functional theory to study the stable structures of one-dimensional (1D) linear infinite vanadium (V) chain. The calculation shows that it prefers to dimerize according to the Peierls theorem. However, in 1D infinite neutral V-benzene (V-Bz) multi-decker complex, the dimerization almost disappears because of the screening effect of the intervening benzene rings. Additionally, we study the effect of electronic correlations on dimerization in 1D chains. Our numerical analysis reveals that, although the strong electron-electron interaction suppresses the dimerization, strong electron-phonon coupling overwhelms it to gain stability through dimerization in such systems. (C) 2009 Published by Elsevier B.V.