EXAFS study of iron monomers and dimers isolated in solid argon

Montano, P. A.; Shenoy, G. K.

doi:10.1016/0038-1098(80)90769-3

Cited by 118 publications

(49 citation statements)

References 16 publications

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“…The bond length analysis also indicates the same trend as that of binding energy. The Fe-Fe bond length, 2.00 Å , is in consistent with the experimental values 1.87 Å (Montano and Shenoy 1980) and 2.02 Å (Purdum et al 1982) obtained in different studies and theoretical results of Gong Appl Nanosci (2014) 4:593-600 595 and Zheng (1995), which has shown a bond length of 2.09 Å . However, the calculated bond length is considerably smaller than the nearest neighbor distance, 2.48 Å in bulk bcc Fe (Kittel 2008 (Chen et al 1991;Oda et al 1998;Ballone and Jones 1995), and is in keeping with the value obtained in experiments (3.3 ± 0.5) (Cox et al 1985).…”

Section: Resultssupporting

confidence: 90%

“…Among transition metals, Fe clusters receive wide attention due to its distinctive magnetic properties. Small Fe N clusters are studied both experimentally (Montano et al 1980;Purdum et al 1982;Moskovits and Diella 1980;Cox et al 1985) and theoretically (Chen et al 1991;Castro and Salahub 1994;Oda et al 1998;Ballone and Jones 1995;Chen et al 1991;Yu et al 2007;Dieguez et al 2001) using different techniques, and showed compact structure with enhanced magnetic moments of about 3l B /atom. Studies on small Fe clusters carried out by Chen et al (1991) have shown a ferromagnetic ground state with enhanced magnetic moments and smaller inter-atomic distances compared to the bulk phase.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Resultssupporting

confidence: 90%

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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“…For Fe 2 the bond length is found to be 1.98 Å and that for Pt 2 the bond length is 2.37 Å which are in good agreement with the bond length reported in the earlier work by Blonski et al 23 and the references therein. The experimental data is available only for the Fe dimer -the bond length, (1.87±0.13) Å, 42 in argon matrix and (2.02±0.02) Å 43 in neon matrix -and is in agreement with our calculations. For the FePt dimer we obtained a dimer bondlength of 2.18 Å when leaving spin-orbit coupling out of account, and 2.17 Å when taking SOC into account.…”

Section: Magnetic Anisotropy Of the Dimersupporting

confidence: 87%

Effect of structure on the magnetic anisotropy ofL10FePt nanoparticles

Kabir

Turkowski

et al. 2015

Phys. Rev. B

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ABSTRACT. We carry out a systematic theoretical investigation of Magneto Crystalline Anisotropy (MCA) of L1 0 FePt clusters with alternating Fe and Pt planes along the (001) direction. The clusters studied contain 30 -484 atoms. We calculate the structural relaxation and magnetic moment of each cluster by using ab initio spin-polarized density functional theory (DFT), and the MCA with both the self-consistent direct method and the torque method. We find the two methods give equivalent results for all the structures examined. We find that bipyramidal clusters whose central layer is Pt have higher MCA than their same-sized counterparts whose central layer is Fe. This results from the fact that the Pt atoms in such configurations are coordinated with more Fe atoms than in the latter. By thus participating in more instances of hybridization, they contribute higher orbital moments to the overall MCA of the unit. Our findings suggest that by properly tailoring the structure, one can avoid encapsulating the FePt L1 0 nanoparticles, as has been proposed earlier to protect a high and stable magnetic anisotropy. Additionally, using a simple model to capture the thermal behavior, we predict that a five-layered nanoparticle with approximately 700 atoms can be expected to be useful in magnetic recording applications at room temperature.

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“…The origin of the difficulties lies in the defective description [28] c Ref [27] d Ref [30] e Ref [8](from data in argon matrix)…”

Section: Conclusive Remarksmentioning

confidence: 99%

“…The determination of the equilibrium distance and of the frequency for Fe 2 is subjected to much less uncertainty. Montano [8] and Purdum et al [9] in EXAFS (Extended X-rays Absorption Fine Structure) and XANES (X-ray Absorption Near Edge Structure) experiments found R e =1.87±0.13Å in argon matrix and R e =2.02±0.02Å in neon matrix. Concerning the determination of the equilibrium vibration frequency, besides the values already quoted from Moskovits and DiLella [3,4], the photoelectron spectra experiments carried out on Fe 2 − by Leopold and Lineberger [10] yield a value of ω e =300±15 cm −1 .…”

mentioning

confidence: 98%