Structural and magnetic properties of Ti 12 M clusters (M=Sc to Zn)

Sun, Hui; Xu, Ning

doi:10.1016/j.jpcs.2016.08.010

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Cited by 5 publications

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“…48,49 Chemical bonding in small clusters does not follow simple rules 50 so other stabilization mechanisms could be at play. Su and Xu 51 discussed Ti 12 M clusters, where M replaces either the central or a surface Ti atom and M is a 3d element. Here, we report results for a larger class of 90 icosahedral clusters A@B 12 where B is Ti, Zr, or Hf, and A is a TM element in the 3d, 4d, or 5d series.…”

Section: Introductionmentioning

confidence: 99%

Cage doping of Ti, Zr, and Hf-based 13-atom nanoclusters: two sides of the same coin

Piotrowski,

Palheta,

Fournier

2024

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Cage doping of Ti, Zr, and Hf-based 13-atom nanoclusters: two sides of the same coin

Piotrowski,

Palheta,

Fournier

2024

Phys. Chem. Chem. Phys.

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First-principles study of medium-scale X-atoms-doped nickel clusters Nin−1X (X = C, Si, Ge, Sn, Pb; n = 19–23)

Song

et al. 2020

Theor Chem Acc

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Ab initio DFT simulation of electronic and magnetic properties of Tin+1 and FeTin clusters

Haichour

Mahtout

2022

J Mol Model

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We report a computational investigation of the electronic and magnetic properties of neutral Ti n+1 and FeTi n (n=1-10) clusters using ab-initio calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA). The best structures for Ti n+1 and FeTi n clusters are planar for size n<5, while from n = 5, they showed a compact three dimensional cage structure. For the best structures of the FeTi n clusters, the Fe atoms favors the peripheral position with highest coordination with the neighboring Ti atoms. The evolution as a function of the size of the average binding energies (Eb/atom) and HOMO-LUMO gaps of Ti n+1 and FeTi n (n=1-10) clusters are studied. The stability resultsshow that the Ti n+1 clusters have relatively higher stability than the FeTi n cluster with the same size. In addition, the vertical ionization potentials and electron a nities, chemical hardness and atomic magnetic moment of Ti n+1 and FeTi n (n=1-10) clusters are also investigated.

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Structural and magnetic properties of Ti 12 M clusters (M=Sc to Zn)

Cited by 5 publications

References 22 publications

Cage doping of Ti, Zr, and Hf-based 13-atom nanoclusters: two sides of the same coin

Cage doping of Ti, Zr, and Hf-based 13-atom nanoclusters: two sides of the same coin

First-principles study of medium-scale X-atoms-doped nickel clusters Nin−1X (X = C, Si, Ge, Sn, Pb; n = 19–23)

Ab initio DFT simulation of electronic and magnetic properties of Tin+1 and FeTin clusters

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