First-Principles Study of Electronic and Magnetic Properties of ConMnm and ConVm (m + n ≤ 6) Clusters

Wu, Pan; Yuan, Lan-Feng; Yang, Jinlong

doi:10.1021/jp804188u

Cited by 18 publications

(9 citation statements)

References 36 publications

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“…Small bimetallic Mn x Co y (x+ y = 2-5, x = 0-n) clusters show insensitive magnetic dependence to cluster size and composition [9]. Most recently, the magnetic properties of Co-Mn and Co-V clusters were investigated [10,11]. Moreover, the magnetic enhancement or reduction were identified upon Mn or V substitution, compared to pure Co n , consistent with recent experimental [5] observation in largesized clusters.…”

Section: Introductionsupporting

confidence: 74%

“…Besides, the heterogeneous magnetic structures offer opportunities for clusterassembled materials with new functions for magnetic recording and medical applications [1,2]. To date, a few studies have been made on the structural and magnetic properties of cobalt-based bimetallic TM clusters [3][4][5][6][7][8][9][10][11]. Experimentally, magnetic deflection study of Co n Bi m suggested that the clusters adopt segregated structures with ferromagnetic Co n "cores" surrounded by the Bi atom shell [3].…”

Section: Introductionmentioning

confidence: 99%

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Structural and magnetic properties of bimetallic Co n − 1Cr clusters with density functional theory

et al. 2009

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We have investigated the structural and magnetic properties of small bimetallic Con−1Cr (n = 2 − 9) clusters by means of spin-polarized density functional theory approach. We found the ground state structures of Con−1Cr were very similar to those of pure Con except n = 3, 6. The clusters were of high stability at n = 6. Magnetic moments showed an interesting size-dependent variation: the magnetic moments of Con−1Cr can be obtained by minus 7µB for n = 2, 4, 6-9 or by plus 1µB for n = 5 from those of the Con counterparts. The different magnetic behavior stems from ferromagnetic alignment or ferrimagnetic alignment of Co and Cr atoms in Con−1Cr, associated with their longer or shorter interatomic distances.

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Section: Introductionsupporting

confidence: 74%

Section: Introductionmentioning

confidence: 99%

Structural and magnetic properties of bimetallic Co n − 1Cr clusters with density functional theory

et al. 2009

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“…Clearly, the adsorption energies decrease with the increase of Co atoms except for Mn 6 CO and CoMn 5 CO. The extremely small adsorption energy of CoMn 5 CO is attributed to the high stability of the bare cluster, as discussed above . The decreased adsorption energies with Co concentration can be quantitatively understood from the electrostatic interaction between the cluster and CO molecule.…”

Section: Resultsmentioning

confidence: 84%

“…The extremely small adsorption energy of CoMn 5 CO is attributed to the high stability of the bare cluster, as discussed above. 38 The decreased adsorption energies with Co concentration can be quantitatively understood from the electrostatic interaction between the cluster and CO molecule. From charge population analysis, the electrons donated from the cluster to the CO molecule are mostly located on the O atom, and the C atom is positively charged.…”

Section: Co N Mn 6-n Co (N ) 0-6)mentioning

confidence: 99%

Density Functional Theory Study of the Interaction of Carbon Monoxide with Bimetallic Co−Mn Clusters

Wang

2010

J. Phys. Chem. A

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Using spin-polarized density functional calculations, we have studied the interaction of carbon monoxide (CO) with bimetallic Co(n)Mn (n = 1-6) and Co(n)Mn(6-n) (n = 0-6) clusters. Various adsorption sites including atop, hollow, and bridge adsorption patterns and different possible spin states are considered. The CO molecule prefers to adsorb at the Co site rather than at the Mn site. Atop adsorption structure is energetically more favored over the hollow and bridge adsorption ones for the bimetallic clusters with an exception of Co(5)Mn. Large adsorption energy is found at Co(3)Mn, Co(2)Mn(4), and Co(3)Mn(3), associating with the relative stability of the bare Co-Mn clusters and the electrostatic interactions as well as adsorption patterns. The activation of the C-O bond and the red shift of the C-O stretching frequency are sensitive to the adsorption sites and high chemical activity is identified for Co(6), Co(5)Mn, and Mn(6) clusters. More interestingly, the adsorption of CO has different influence on the magnetism of the clusters: the magnetic moment remains unchanged for CoMn and Co(2)Mn, while it is reduced by 2 μ(B) for Co(n)Mn (n = 3-6) and Co(n)Mn(6-n) (n = 0-5) and is enhanced by 2 μ(B) for Mn(6) when a CO molecule is loaded to the cluster.

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“…The structure and properties of bimetallic clusters depend not only on the size but also on the composition of the bimetallic alloy mixture. The bimetallic nanoclusters constitute rich systems with peculiar and unique structural, electronic, optical, and magnetic properties 19–30. Although the structural and magnetic properties of “pure” transition metal clusters have been widely investigated, very less is still known about the different possible binary clusters.…”

Section: Introductionmentioning

confidence: 99%

Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium‐copper clusters

Karagiannis¹,

Kefalidis²,

Petrakopoulou³

et al. 2010

J Comput Chem

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The structural, electronic, bonding, magnetic, and optical properties of bimetallic [Cu(n)Ru(m)](+/0/-) (n + m ≤ 3; n, m = 0-3) clusters were computed in the framework of the density functional theory (DFT) and time-dependent DFT (TD-DFT) using the full-range PBE0 nonlocal hybrid GGA functional combined with the Def2-QZVPP basis sets. Several low-lying states have been investigated and the stability of the ground state spinomers was estimated with respect to all possible fragmentation schemes. Molecular orbital and population analysis schemes along with computed electronic parameters illustrated the details of the bonding mechanisms in the [Cu(n Ru(m)](+/0/-) clusters. The TD-DFT computed UV-visible absorption spectra of the bimetallic clusters have been fully analyzed and assignments of all principal electronic transitions were made and interpreted in terms of contribution from specific molecular orbital excitations.

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First-Principles Study of Electronic and Magnetic Properties of Co_nMn_m and Co_nV_m (m + n ≤ 6) Clusters

Abstract: UniversitélibredeBruxelles (ULB)

Cited by 18 publications

References 36 publications

Structural and magnetic properties of bimetallic Co n − 1Cr clusters with density functional theory

Structural and magnetic properties of bimetallic Co n − 1Cr clusters with density functional theory

Density Functional Theory Study of the Interaction of Carbon Monoxide with Bimetallic Co−Mn Clusters

Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium‐copper clusters

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