Growth Mechanism and Chemical Bonding in Scandium-Doped Copper Clusters: Experimental and Theoretical Study in Concert

Electronic Structure and size-dependent stability of scandium-doped copper Cluster cations. CunSc+, were investigated by using a dual-target dual-laser vaporization production scheme followed by Mass Spectrometric studies and also quantum chemical computations ill the density functional theory framework. The neutral species also Were Studied by using computational methods. Enhanced abundances and dissociation energies were measured in the case of CunSc+ for n=4, 6, 8, 10 and 16, the last of these identified its being extraordinary stable. Neutral clusters are stable with n=5, 7, 9 and 15, which are isoelectronic with respect to the number of the valence s electrons with the stable cationic clusters hence a Simple electron Count determines cluster properties to a great extent. The Cu17Sc Cluster was found to be a superatomic Molecule. Containing Cu16Sc+ and Cu- units: however. the charge separation is not its pronounced as ill file case Of CuLi. Cu15Sc was found to be a stable cluster with a large dissociation energy and a closed electronic structure; hence this can be regarded as a superatom. analogous to the noble gases. The main factors determining the growth patterns of these Clusters are file central position of the scandium atom and the successive filling, of the shelf orbitals. For smaller Clusters, the reaction paths appear to diverge yielding Various products: however all paths ultimately lead to the most stable Frank-Kasper shaped Cu16Sc cluster, which ill turn Call he file germ of the crystallization process.