Understanding Peierls distortion in one-dimensional infinite V-chain and V-Bz multi-decker complex

Abstract

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.