First-principles insights into interaction of Au with small Co clusters

Aghajani, Mahdieh; Hashemifar, S. Javad; Akbarzadeh, Hadi

doi:10.1016/j.physe.2014.04.025

Cited by 4 publications

(1 citation statement)

References 33 publications

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“…First, we identify the low-lying structures of pure Fe n clusters based on earlier theoretical work on iron [6][7][8][9][10][11][12][13][14] and other TM clusters, [52][53][54][55] and choose these low-lying structures as various reasonable initial structures. Second, on the basis of these initial structures, we substitute the Fe atom with the Au atom at different positions of Fe n+1 cluster, and we place the Au atom on each possible site of Fe n cluster, and also test some structures through referring to Co n Mn/Co n V, [56,57] Sc n Al, [58] Fe n Mn, [59] Fe n Cr, [60] Co n Au, [61,62] Co n Fe, [63] Fe n Pt, [64] and Y n Al [65] clusters. In this way, we consider more than 400 candidates altogether.…”

Section: Computational Detailsmentioning

confidence: 99%

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

Lv¹,

Zhang²,

Liang³

et al. 2016

Chinese Phys. B

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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.

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Section: Computational Detailsmentioning

confidence: 99%

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

Lv¹,

Zhang²,

Liang³

et al. 2016

Chinese Phys. B

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A molecular dynamics study: structural and thermal evolution of 147 atom ComAun nanoalloys

2019

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Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study

Hafizi

Hashemifar

Alaei

et al. 2016

The Journal of Chemical Physics

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In this paper, we employ an evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS) nano-clusters (n = 1 - 9), within three different exchange-correlation functionals. Our results suggest that n = 5 and 8 are possible candidates for the low temperature magic sizes of WS nano-clusters while at temperatures above 500 Kelvin, n = 7 exhibits a comparable relative stability with n = 8. The electronic properties and energy gap of the lowest energy isomers were computed within several schemes, including semilocal Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals, hybrid B3LYP functional, many body based DFT+GW approach, ΔSCF method, and time dependent DFT calculations. Vibrational spectra of the lowest lying isomers, computed by the force constant method, are used to address IR spectra and thermal free energy of the clusters. Time dependent density functional calculation in a real time domain is applied to determine the full absorption spectra and optical gap of the lowest energy isomers of the WS nano-clusters.

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First-principles insights into interaction of Au with small Co clusters

Cited by 4 publications

References 33 publications

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

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

A molecular dynamics study: structural and thermal evolution of 147 atom ComAun nanoalloys

Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study

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First-principles insights into interaction of Au with small Co clusters

Cited by 4 publications

References 33 publications

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

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

A molecular dynamics study: structural and thermal evolution of 147 atom ComAun nanoalloys

Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study

Contact Info

Product

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

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