Density functional theory study of Au Mn(n=1–8) clusters

Iron doped gold cluster nanomagnets: ab initio determination of barriers for demagnetization

“…[2][3][4][5][6][7] Gold clusters usually exhibit small (S ¼ 0, 1/2) spin quantum numbers, leading to closed shell or doublet electronic ground states but doping them with a transition metal atom can lead to open-shell clusters with signicantly higher spin-quantum numbers. [8][9][10][11][12][13][14] For example, Tam et al 12 investigated the structure and stability of transition metal doped golden pyramids Au 19 M (M ¼ Cr, Mn, Fe) at the level of generalized gradient density functional theory (DFT). All systems show higher ground state spin quantum numbers, while the structural modications are minor.…”

“…Several studies have investigated transition metal doped gold clusters using DFT. [8][9][10][11][12][13][14] These studies focused on predicting stable structures and their spin quantum numbers. On the other hand, several studies examined magnetic properties of transition metal complexes, i.e., a transition metal ion surrounded by a primarily organic framework, with wave function based, multireference perturbation theory methods.…”

“…For the smallest possible active space, (a)-CAS (7,6), which consists of seven electrons in six orbitals (ve 3d orbitals and one 6s orbital), it was not possible to converge the calculation to a reasonable result. This minimum active space was therefore augmented with 2 and 4 Au 6s-type orbitals, leading to (b)-CAS (9,8) and (c)-CAS(11,10), respectively. E ex is found to be similar for both calculations at around 2900 cm À1 .…”

“…Similarly, the axial ZFS parameter and the rhombicity parameter vary slightly as a function of the active space size. A higher multiplicity state was included in the h set-up, (e)-CAS (10,9), which, due to its high energy, has a negligible inuence on the ZFS parameter. Finally, a second dshell was included in the active space, resulting in set-up (f)-CAS (6,10).…”

Structure, stability, and electronic property of carbon-doped gold clusters AunC− (n = 1–10): A density functional theory study

“…32 Yuan et al studied the Au n M (M = Ni, Pd, Pt) clusters 33 and found that Ni cannot change the geometry of the host clusters, while for Pd-and Pt-doped Au clusters, the ground state structures change significantly. Dong et al studied the Au n M (M = Sc, V, and Mn) clusters [34][35][36] and concluded that the ground state structures prefer a planar configuration with M occupying the higher coordination site. Li et al reported that the lowest-energy structures of Au n Zn − (n = 2-10) clusters 37 favor 2D configuration, as in the Au n − clusters.…”