Dong Die

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. The infrared spectra, Raman spectra and photoelectron spectra are predicted and can be used to identify the ground state in the future. The relative stability and chemical activity are investigated by means of the averaged binding energy, dissociation energy and energy level gap. It is found that the dopant atoms except for Cr and Mn can enhance the stability of the host cluster. The chemical activity of all Cu4M clusters is lower than that of Cu5 cluster whose energy level gap is in agreement with available experimental finding. The magnetism calculations show that the total magnetic moment of Cu4M cluster mainly come from M atom and vary from 1 to 5 μB by substituting a Cu atom in Cu5 cluster with different transition-metal atoms.

Density Functional Study of AunCo (n = 1?7)

Cobalt-doped gold clusters AunCo (n = 1–7) are systematically investigated for the possible stable geometrical configurations and relative stabilities of the lowest-lying isomers using density-functional theory at B3LYP/LanL2DZ level. Several low-lying isomers were determined, and many of them are in electronic configurations with a high spin multiplicity. The results indicate that the ground-state AunCo (n = 1–7) clusters adopt a planar structure except for n = 7. The stability trend of the AunCo (n = 1–7) clusters shows that the Au2Co clusters are magic cluster with high stability.

The puzzling optical-absorption and photoelectron spectra of neutral and anionic Ag8 clusters

The optical absorption and photoelectron spectra (PES) of neutral and anionic Ag8 clusters have been studied using the particle-swarm optimization technique and time-dependent density functional theory. The results demonstrate that the enigmatic optical-absorption spectrum of neutral Ag8 cluster is derived from the ground state structure with Td symmetry rather than the almost degenerate isomer with D2d symmetry. The transitions at 3.57-3.65 eV should be ascribed to the neutral fragment cluster Ag7. Meantime, the optical-absorption and PES of neutral and anionic Ag8 cluster are for the first time given a reasonable unified explanation.

Propagation of partially coherent Laguerre Gaussian beams through inhomogeneous turbulent atmosphere

Analytical formulas for the root-mean-square (rms) spatial width, the rms angular width, and the M2-factor of partially coherent standard Laguerre Gaussian beams (PC-SLGBs) and partially coherent elegant Laguerre Gaussian beams (PC-ELGBs) in inhomogeneous turbulent atmosphere have been derived. The propagation properties of PC-SLGBs and PC-ELGBs in inhomogeneous atmospheric turbulence are studied numerically and comparatively. It can be found that the propagation of laser beams in inhomogeneous turbulence is different from that in homogeneous turbulence. It is also shown that relative rms spatial widths and M2-factors of PC-ELGBs are more affected by inhomogeneous turbulence than those of PC-SLGBs. Moreover, the relative rms spatial widths and M2-factors of PC-SLGBs and PC-ELGBs in inhomogeneous turbulent atmosphere are closely related with waist widths, coherence widths, zenith angles, inner scales, and beam orders. Furthermore, the saturation propagation distance of the relative M2-factor and rms angular width with zenith angles of π/6 are 20 km and 0.5 km, respectively.

Comment on “the ground-state structures of Au10−, Au8Ni and Au9Ni clusters”

The lowest energy structures of Aun+1− and AunNi (n = 2–9) clusters have been researched using the CALYPSO structure searching method in conjunction with the density functional theory. It is found that the most stable structures of Au10−, Au8Ni and Au9Ni clusters reported by Tang et al. [C. M. Tang, X. X. Chen and X. D. Yang, Int. J. Mod. Phys. B 28, 1450138 (2014)] are low-lying isomers. The correct ground states and vibrational spectra are given in this paper.