Magnetic switching in Crx (x = 2–8) and its oxide cluster series

Abstract

First principle studies on the magnetic ground state structure, noncollinearity, binding energy and various electronic properties of a series of Crx (x = 2–8) clusters are performed. In order to investigate the effect of ionization and oxidation on the clusters, the anionic (Crx−) and oxidized (CrxO2) analogues of those clusters are also studied in detail. To calculate adiabatic electron affinity of CrxO2 clusters, additionally CrxO2− analogues are also included in the present work. An interesting even (non-magnetic) – odd (magnetic) feature in the considered cluster series has been noticed. The similar behavior is also reflected from their electronic properties as even (less reactive) – odd (more reactive). The most of the neutral and ionized chromium clusters, viz., Crx and Crx− are found to be noncollinear in their ground states, whereas oxidation stabilized those clusters into the collinear spin alignments. The bond distances of Cr clusters are found to be close with available experimental studies.