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 Delta E-2 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 L i(n) 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.