The Resonating-Valence-Bond Ground State of Li Nanoclusters

TL;DR

This study uses Diffusion Quantum Monte Carlo simulations to demonstrate that Resonating-Valence-Bond pairing correlations significantly contribute to the cohesion of lithium nanoclusters, offering insights into their electronic structure and Fermi liquid breakdown.

Contribution

It provides the first evidence that RVB pairing correlations are crucial in lithium clusters, linking microscopic electron transfers to macroscopic electronic behavior.

Findings

RVB pairing correlations contribute substantially to cohesive energy.

Electron transfers from s- to p-like states are observed.

Potential explanation for Fermi liquid breakdown in bulk Li.

Abstract

We have performed Diffusion Quantum Monte Carlo simulations of Li clusters showing that Resonating-Valence-Bond (RVB) pairing correlations between electrons provide a substantial contribution to the cohesive energy. The RVB effects are identified in terms of electron transfers from s- to p-like character, constituting a possible explanation for the breakdown of the Fermi liquid picture observed in recent high resolution Compton scattering experiments for bulk Li.