Growth pattern and electronic and magnetic properties of Cr-doped silver clusters.

Growth pattern and electronic and magnetic properties of Ag Cr (n = 1-16) clusters have been investigated via density functional theory (DFT) combined with CALYPSO structure search method. The optimized geometry shows that the growth of the global minimum structures of Ag Cr clusters have obvious rule. when n > 12, silver atoms grow around an icosahedron which is almost unchanged in each structure.

Growth mechanism, electronic properties and spectra of aluminum clusters.

Density functional theory (DFT) and particle swarm optimization (PSO) have been applied to study the growth behavior, electronic properties and spectra of neutral, anionic and cationic aluminum clusters with 3-20 atoms. Many isomers have been obtained through a comprehensive structural search. The results indicate that the ground state structures of neutral and anionic aluminum clusters follow an identical periodic growth law.

Probing the structural, electronic and magnetic properties of AgSc (n = 1-16) clusters.

The structural, electronic and magnetic properties of AgnSc (n = 1-16) clusters have been studied on the basis of density functional theory and the CALYPSO structure prediction method. The optimized geometry exhibits that the growth process of Sc-doped silver clusters have a periodic structural change. The Ag atom grows around a basically invariant cluster core in each growth cycle.

Exploration of the Structural, Electronic and Tunable Magnetic Properties of Cu₄M (M = Sc-Ni) Clusters.

The structural, electronic and magnetic properties of Cu₄M (M = Sc-Ni) clusters have been studied by using density functional theory, together with an unbiased CALYPSO structure searching method. Geometry optimizations indicate that M atoms in the ground state Cu₄M clusters favor the most highly coordinated position. The geometry of Cu₄M clusters is similar to that of the Cu₅ cluster.

Insights into the structural, electronic and magnetic properties of V-doped copper clusters: comparison with pure copper clusters.

The structural, electronic and magnetic properties of Cun+1 and CunV (n = 1-12) clusters have been investigated by using density functional theory. The growth behaviors reveal that V atom in low-energy CunV isomer favors the most highly coordinated position and changes the geometry of the three-dimensional host clusters. The vibrational spectra are predicted and can be used to identify the ground state.

Density functional study on the structural, electronic, and magnetic properties of 3d transition-metal-doped Au5 clusters.

Density functional calculations have been performed for the structural, electronic, and magnetic properties of Au5M (M = Sc-Zn) clusters. Geometry optimizations indicate that the M atoms in low-energy Au5M isomers prefer to occupy the most highly coordinated position. The ground-state clusters except Au5Sc possess a planar structure.