Structures, binding energies and magnetic moments of small iron clusters: A study based on all-electron DFT

Ma, Qin; Xie, Zun; Wang, Jing; Liu, Ying; Li, You-Cheng

doi:10.1016/j.ssc.2006.12.023

Cited by 97 publications

(59 citation statements)

References 47 publications

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“…Figure 2a displays computational results of the current and related studies, documenting the general increase of the atomic binding energy with increasing cluster size n, in agreement with published results [9,[13][14][15][16]. We find that the relationship between E b (n) and the inverse cluster size 1/n is nearly linear for n > 2, allowing for an extrapolation to an infinitely large cluster.…”

Section: Resultssupporting

confidence: 86%

“…Time-of-flight (TOF) mass spectra reveal an unusual sequence of magic numbers n = 7, 13, 15, 19 and 23 for Fe n clusters [5], which can be explained neither by electronic shell closure [1] nor by packing of hard spheres [6]. The intimate relationship between structure, magnetic properties and stability poses an uncommon challenge that motivated many theoretical studies of Fe n clusters [7][8][9][10][11][12][13][14][15][16][17]. Still, important controversies remain unresolved among the reported results, including the ground-state atomic arrangements, magnetic moments, noncollinear magnetism, and finally the stability spectrum of small Fe aggregates.…”

Section: Introductionmentioning

confidence: 99%

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Magic numbers in small iron clusters: A first-principles study

Kim

Mohrland

Weck

et al. 2014

Chemical Physics Letters

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a b s t r a c tWe perform ab initio spin-polarized density functional calculations of Fe n aggregates with n ≤ 17 atoms to reveal the origin of the observed magic numbers, which indicate particularly high stability of clusters with 7, 13 and 15 atoms. Our results clarify the controversy regarding the ground state geometry of clusters such as Fe 5 and indicate that magnetism plays an important role in determining the stability and magic numbers in small iron clusters.

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Section: Resultssupporting

confidence: 86%

Section: Introductionmentioning

confidence: 99%

Magic numbers in small iron clusters: A first-principles study

Kim

Mohrland

Weck

et al. 2014

Chemical Physics Letters

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“…The HOMO-LUMO energy gap shows a monotonous decrease with Ir composition, indicating more chemical activity. The average magnetic moment of Fe 3 , 3.45l B /atom, is in agreement with previous DFT studies (Gong and Zheng 1995;Ma et al 2007;Castro and Salahub 1994;Oda et al 1998;Ballone and Jones 1995) and close to the experimental results (Cox et al 1985). The ground state of Ir 3 is equilateral with local as well as average magnetic moment of 2.22l B /atom.…”

Section: Resultssupporting

confidence: 91%

“…Studies on the structural and magnetic properties of small metal clusters are carried out with great interest, both experimentally (Parks et al 1988;Liyanage et al 2003) and theoretically (Chen et al 1991;Gong and Zheng 1995;Ma et al 2007). These studies are important as clusters play an important bridge between the atom and bulk, thus in understanding the transition from small to big.…”

Section: Introductionmentioning

confidence: 99%

First principles studies of Fe m Ir n (2 ≤ m + n ≤ 4) nano clusters

Aravindh

2013

Appl Nanosci

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The structure, binding energy, magnetic moments, and electronic structure of Fe m Ir n (2 B m ? n B 4) nano clusters are investigated using first principles density functional theory techniques. Fully unconstrained structural relaxations are undertaken by considering all possible non-equivalent cluster structures. The optimized clusters are all compact, indicating a clear tendency to maximize the number of nearest neighbor Fe-Ir pairs. The binding energy shows an increment with cluster size. All the clusters preserve ferromagnetic order after optimization and the average magnetic moment shows a general increment with Fe concentration. An enhancement of the local Fe moments in Ir-rich environment is observed, while that of Ir is minimal. The highest occupied molecular orbitallowest unoccupied molecular orbital energy gaps show a general reduction with alloying, indicating more metallicity for the doped clusters than the pure ones.

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“…Our calculations were done by the spin polarized density functional theory (DFT) implemented in the DMol 3 package [11,12] within the generalized gradient approximation (GGA) using BLYP functional [13,14]. All-electron density functional method which is an adequately accurate and efficient procedure for clusters was adopted [15]. The double numerical polarization (DNP) basis set [11] was chosen.…”

Section: Computational Detailsmentioning

confidence: 99%

Geometries, Stability and Growth Strategies of Small AlnCu (n=1-9) Clusters

Li¹,

Zhou²,

Wang³

et al. 2016

Proceedings of the 2nd Annual International Conference on Advanced Material Engineering (AME 2016)

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Abstract. To improve the anti-crack performance of Al-Cu alloys, the geometries, relative stability as well as growth strategies of Al n Cu (n=1-9) clusters were investigated with spin polarized density functional theory: BLYP. The results reveal that the Cu atom tends to convergence aluminum clusters to close-packed structures. The average binding energies of Al n Cu are slightly higher than that of Al N clusters. Local peaks of the HOMO-LUMO gaps are found at n=1, 4, 6, and 9. The reaction energies of Al n Cu (n=1-2) are higher which means that Al n Cu clusters are easier to react with Al clusters. Cu atom prior reacts with Al atom.

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Structures, binding energies and magnetic moments of small iron clusters: A study based on all-electron DFT

Cited by 97 publications

References 47 publications

Magic numbers in small iron clusters: A first-principles study

Magic numbers in small iron clusters: A first-principles study

First principles studies of Fe m Ir n (2 ≤ m + n ≤ 4) nano clusters

Geometries, Stability and Growth Strategies of Small AlnCu (n=1-9) Clusters

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