Systematic Investigation of the Structure, Stability, and Spin Magnetic Moment of CrM<sub><i>n</i></sub> Clusters (M = Cu, Ag, Au, and <i>n</i> = 2–20) by DFT Calculations
Nguyễn Thị, Ngô Thị Lan, Ngo Tuan Cuong, Nguyễn Minh Tâm, Sơn Tùng Ngô, Phùng Thị Thu, Nguyễn Văn Đăng, Nguyễn Thanh Tùng
Abstract
. Our results show that while each noble atom contributes one s valence electron to the cluster shell, the number of chromium delocalized electrons is strongly size-dependent. The localization and delocalization behavior of 3d orbitals of the chromium decide how they participate in metallic bonding, stabilize the cluster, and give rise to and eventually quench the spin magnetic moment. Moreover, molecular orbital analysis in combination with a qualitative interpretation using the phenomenological shell model is applied to reveal the complex interplay between geometric structure, electronic structure, and magnetic moment of clusters. The finding results are expected to provide greater insight into how a host material electronic structure influences the geometry, stability, and formation of spin magnetic moments in doped systems.