Structures, stabilities, and magnetic properties of the Fe _n Au ( n = 1−12) clusters

Abstract

The configurations, stabilities, electronic, and magnetic properties of Fe n Au (n = 1-12) clusters are investigated systematically by using the relativistic all-electron density functional theory with the generalized gradient approximation. The substitutional effects of Au in Fe n+1 (n = 1, 2, 4, 5, 10-12) clusters are found in optimized structures which keep the similar frameworks with the most stable Fe n+1 clusters. And the growth way for Fe n Au (n = 6-9) clusters is that the Au atom occupies a peripheral position of Fe n cluster. The peaks appear respectively at n = 6 and 9 for Fe n Au clusters and at n = 5 and 10 for Fe n+1 clusters based on the size dependence of second-order difference of energy, implying that these clusters possess relatively high stabilities. The analysis of atomic net charge Q indicates that the charge always transfers from Fe to Au atom which causes the Au atom to be nearly non-magnetic, and the doped Au atom has little effect on the average magnetic moment of Fe atoms in Fe n Au cluster. Finally, the total magnetic moment is reduced by 3 µ B for each of Fe n Au clusters except n = 3, 11, and 12 compared with for corresponding pure Fe n+1 clusters.

Structures, Stabilities, Reactivities, and (Hyper)Polarizabilities of Small Gold Clusters

“…Among the metal clusters, there is an increasing interest [20][21][22][23][24][25][26][27][28][29][30][31][32] in the noble metals (Cu, Ag, and Au) because they can be considered as a connection between the alkali metals and the transition metals. We recall that their electronic configurations are nd 10 (n + 1)s 1 , with n = 3, 4, and 5, respectively to Cu, Ag and Au. It has been verified that in general the gold clusters and compounds present large relativistic effects when compared to those of the copper and silver ones.…”

Dipole (hyper)polarizabilities of neutral silver clusters

“…[1] They have received the attention of various researchers for their uncommon characteristics, properties, and promising technological applications. [2] For more than thirty years, [3] the properties of metal clusters have been the subject of theoretical [4][5][6][7][8][9][10][11][12][13] and experimental [14][15][16][17][18][19][20][21] investigations. Among the properties of metal clusters, the optical properties, which result from the interaction between light and matter, have been extensively studied in the literature.…”

Predicted novel insulating electride compound between alkali metals lithium and sodium under high pressure

“…Our structural prediction approach is based on a global minimization of ab initio total-energy calculations as implemented in the CALYPSO (crystal structure analysis by particle swarm optimization) code, [35,36] which has been successfully applied to the prediction of high-pressure structures of many systems. [15,16,[37][38][39][40][41] Ab initio electronic structure calculations and structural relaxations are carried out by using the Vienna ab-initio simulation package (VASP) [42] with the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) functional. [43] 1s 2 2s 1 of Li and 2s 2 2p 6 3s 1 of Na are treated as valence electrons for projected-augmentedwave pseudopotentials.…”