Geometry, electronic structure, and magnetism of clusters

Sun, Houqian; Ren, Yun; Luo, Yuxiang; Wang, Guanghou

doi:10.1016/s0921-4526(00)00526-3

Cited by 21 publications

(18 citation statements)

References 19 publications

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“…, the magnetic moment value of nanoclusters increases with decreasing CN, 81 which is consistent with the previous results on Fe clusters 82 and Rh clusters. 83,84…”

Section: Resultsmentioning

confidence: 99%

“…A similar trend is observed for MD structures of Rh nanoclusters, and CO and MD structures of Pt nanoclusters, i.e., the magnetic moment value of nanoclusters increases with decreasing CN, 81 which is consistent with the previous results on Fe clusters 82 and Rh clusters. 83,84 Magnetization Magnetic behaviour comes from spin-up (a-spin states) and spin-down (b-spin states) states of the metal d-band. The majority and minority spins of the d-band are occupied by the spin-up electrons and unoccupied by the spin-down electrons that are located below and above of the Fermi energy level, respectively, depending on the magnetization direction of the atom.…”

Section: Localized Magnetic Momentmentioning

confidence: 99%

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Atomic under-coordination fascinated catalytic and magnetic behavior of Pt and Rh nanoclusters

Ahmadi

Zhang

Gong

et al. 2014

Phys. Chem. Chem. Phys.

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Density functional theory (DFT) calculations with local spin density discrimination have been performed to examine the effect of atomic under-coordination on the catalytic and magnetic properties of cuboctahedral (CO) and marks decahedral (MD) structured Pt and Rh nanoclusters. Consistency between theoretical calculations and experimental observations confirmed the predictions based on the framework of bond-order-length-strength (BOLS) correlation and nonbonding electron polarization (NEP) notations. The BOLS-NEP notation suggests that the shorter-and-stronger bonds between under-coordinated atoms induce local densification and quantum entrapment of core electrons, which then polarize the otherwise conducting electrons and result in shifts of the binding energy. Such strong localization resolves the intriguing catalytic and magnetic attributes of Pt and Rh nanoclusters.

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“…, the magnetic moment value of nanoclusters increases with decreasing CN, 81 which is consistent with the previous results on Fe clusters 82 and Rh clusters. 83,84…”

Section: Resultsmentioning

confidence: 99%

Section: Localized Magnetic Momentmentioning

confidence: 99%

Atomic under-coordination fascinated catalytic and magnetic behavior of Pt and Rh nanoclusters

Ahmadi

Zhang

Gong

et al. 2014

Phys. Chem. Chem. Phys.

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“…Combined techniques of empirical GA optimization using Gupta potential and spin-polarized calculations within tight-binding approximations have been used to investigate the structures and magnetic moments of Cr 13 , 115 Rh n (n ϭ 9, 13, 15, 17, 19 in Ref. [116], 4 Յ n Յ 26 in Ref. [117]) and V n (n ϭ 3 Ϫ 19) 118 clusters.…”

Section: Transition Metal Clustersmentioning

confidence: 99%

Genetic Algorithms for the Geometry Optimization of Atomic and Molecular Clusters

Zhao¹,

Xie²

2004

Jnl of Comp & Theo Nano

101

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“…These potentials, which are fitted to the experimental values of cohesive energy, lattice parameters and elastic constants, have been successfully applied in many works concerning clusters 27,28,29,30,31,32,33,34 and nanocrystalline materials. 11,23,35,36,37,38 The equations of motion in our simulations were integrated with the help of the velocity form of the Verlet algorithm 39 using a time-step h = 2 fs.…”

Section: A Generalmentioning

confidence: 99%

Vibrational properties of nanoscale materials: From nanoparticles to nanocrystalline materials

et al. 2003

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The vibrational density of states (VDOS) of nanoclusters and nanocrystalline materials are derived from molecular-dynamics simulations using empirical tight-binding potentials. The results show that the VDOS inside nanoclusters can be understood as that of the corresponding bulk system compressed by the capillary pressure. At the surface of the nanoparticles the VDOS exhibits a strong enhancement at low energies and shows structures similar to that found near flat crystalline surfaces. For the nanocrystalline materials an increased VDOS is found at high and low phonon energies, in agreement with experimental findings. The individual VDOS contributions from the grain centers, grain boundaries, and internal surfaces show that, in the nanocrystalline materials, the VDOS enhancements are mainly caused by the grain-boundary contributions and that surface atoms play only a minor role. Although capillary pressures are also present inside the grains of nanocrystalline materials, their effect on the VDOS is different than in the cluster case which is probably due to the inter-grain coupling of the modes via the grain-boundaries.

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Geometry, electronic structure, and magnetism of clusters

Cited by 21 publications

References 19 publications

Atomic under-coordination fascinated catalytic and magnetic behavior of Pt and Rh nanoclusters

Atomic under-coordination fascinated catalytic and magnetic behavior of Pt and Rh nanoclusters

Genetic Algorithms for the Geometry Optimization of Atomic and Molecular Clusters

Vibrational properties of nanoscale materials: From nanoparticles to nanocrystalline materials

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