First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters

A systematic theoretical investigation on cobalt lithium clusters LinCo [1-12] was performed with a DFT approach. The location of global minima and structural evolution were carried out using the partical swarm optimization method. Li6Co is the transition structure in going from low-coordinated structures to three-dimensional torispherical structures with a cobalt atom enclosed by lithium atoms. Maxima of ∆2 E and E b for LinCo were found at n = 3, 6, 8, 10, indicating that these clusters possess higher relative stability than their neighbors. In comparison with small clusters, n = 1-6, the greater electron transfer from Li-2s to Co-3d within cage-like clusters LinCo (n = 7-12) strengthens the bonding effect between Lin and Co, which is reflected in the Wiberg bond index of Co and atomic binding energy analysis. AdNDP analysis verified the presence of both Lewis bonding elements (1c-2e objects) and delocalized bonding elements (6c-2e, 9c-2e and 10c-2e bonds). It is hoped that this theoretical work will provide favorable information to help understand the influence of dopant transition metal atoms on the properties of lithium-based materials.