The Ternary C@Al6Cu4 Cluster: Hexavalent Non-hybridized Carbon Atom and New Magic Number

This study investigates the stability of C@Al 6 M 4 structures, where six Al atoms surround a central carbon in octahedral C@Al 6 , and coinage metal M (Cu, Ag, or Au) atoms attach to the four faces of C@Al 6 , forming a tetrahedral shape.