Theoretical study on structural and electronic properties of WnNim(n+m=8) clusters

Zhang, Xiurong; Li, Yang; Xing, Yang

doi:10.7498/aps.60.103601

Cited by 2 publications

(1 citation statement)

References 15 publications

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“…It is consistent with Ref. [21]. For instance, the symmetry of Mg 2 Ni 4 cluster is D 4h and the electronic arrangements of two Mg atoms in the cluster are 3s (1.30) 3p (0.12) 4S (0.01) 4p (0.01).…”

Section: Natural Bond Orbital Analysissupporting

confidence: 91%

Density functional theory study of Mg₂Ni_n(n= 1−8) clusters

Zhang¹,

Li²,

Sheng³

2014

Chinese Phys. B

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The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg 2 Ni n (n = 1-8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital (NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg 2 Ni 2 , Mg 2 Ni 4 , and Mg 2 Ni 6 clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters.

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Section: Natural Bond Orbital Analysissupporting

confidence: 91%

Density functional theory study of Mg₂Ni_n(n= 1−8) clusters

Zhang¹,

Li²,

Sheng³

2014

Chinese Phys. B

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Theoretical study on polarities and spectrum properties of WnNim (n+m=8) clusters

Zhang¹,

Li²,

Yin³

et al. 2013

Acta Phys. Sin.

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The possible equilibrium geometries of WnNim (n+m=8) clusters are optimized by using the density functional theory at the B3LYP/LANL2DZ level. For the ground state structures, the dipole moment, polarizability and vibrational spectrum are analyzed. The calculated results show that each of all the clusters of WnNim (n+m=8) has a polarity, and W-rich clusters which have a strong nonlinear optical effect each and are easy to be polarized by external electromagnetic field, that vibrational frequencies are mainly distributed in a 0–350 cm-1 range, but the cluster of W4Ni4, due to the particularity of vibration mode, has a obviously strong peak on IR spectrum and also on Raman spectrum, each at a frequency of 421.971 cm-1, and that the W5Ni3 cluster, with high symmetry of C3v point group, presents a resonance phenomenon on IR spectrum.

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Theoretical study on structural and electronic properties of WnNim(n+m=8) clusters

Cited by 2 publications

References 15 publications

Density functional theory study of Mg₂Ni_n(n= 1−8) clusters

Density functional theory study of Mg₂Ni_n(n= 1−8) clusters

Theoretical study on polarities and spectrum properties of WnNim (n+m=8) clusters

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Theoretical study on structural and electronic properties of WnNim(n+m=8) clusters

Cited by 2 publications

References 15 publications

Density functional theory study of Mg2Nin(n= 1−8) clusters

Density functional theory study of Mg2Nin(n= 1−8) clusters

Theoretical study on polarities and spectrum properties of WnNim (n+m=8) clusters

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Density functional theory study of Mg₂Ni_n(n= 1−8) clusters

Density functional theory study of Mg₂Ni_n(n= 1−8) clusters