Hyperfine interactions for small systems including transition-metal elements using self-interaction corrected density-functional theory.

The interactions between the electronic magnetic moment and the nuclear spin moment, i.e., magnetic hyperfine (HF) interactions, play an important role in understanding electronic properties of magnetic systems and in realizing platforms for quantum information science applications.

Electronic structure of mononuclear Cu-based molecule from density-functional theory with self-interaction correction.

We investigate the electronic structure of a planar mononuclear Cu-based molecule [Cu(CHS)] in two oxidation states (z = -2, -1) using density-functional theory (DFT) with Fermi-Löwdin orbital (FLO) self-interaction correction (SIC). The dianionic Cu-based molecule was proposed to be a promising qubit candidate. Self-interaction error within approximate DFT functionals renders severe delocalization of electron and spin densities arising from 3d orbitals.

Icosahedral to double-icosahedral shape transition of copper clusters.

The lowest-energy isomers of Cu(N) clusters for N = 20-30 are identified using an unbiased search algorithm and density functional theory calculations. The low-energy structures over this size range are dominated by those based on a 13-atom icosahedral (I(h)) core and a 19-atom double icosahedron (DI(h)) core. A transition in the ground-state isomers from I(h)-based to DI(h)-based structures is predicted overt N = 21-23.

Theoretical investigation of adsorption of molecular oxygen on small copper clusters.

Adsorption of molecular oxygen on Cu(N) (N = 2-10) clusters is investigated using density functional theory under the generalized gradient approximation of Perdew-Burke-Ernzerhof. An extensive structure search is performed to identify low-energy conformations of Cu(N)O(2) complexes. Optimal adsorption sites are assigned for low-energy isomers of the clusters.

Structural growth behavior and polarizability of Cd(n)Te(n) (n=1-14) clusters.

The lowest-energy structures of Cd(n)Te(n) (n=1-14) clusters have been studied by an unbiased simulated annealing search using first-principles molecular dynamics along with local optimization of "handmade" structures using density functional theory. After n>or=6, three-dimensional cage geometries are the lowest-energy configurations. Two families of low-lying structures, hollow cages, and endohedral or core-shell cages are found.