Effect of spin-orbit coupling on small platinum nanoclusters

Huda, M. N.; Niranjan, Manish K.; Sahu, Bhagawan; Kleinman, Leonard

doi:10.1103/physreva.73.053201

Cited by 88 publications

(90 citation statements)

References 25 publications

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“…Our prediction of tetrahedron as the ground state geometry is in contrast with some of the previous results [11,12,29]. A common feature of these studies is that they have been done by employing plane wave codes (references [11,12] are by PAW method of VASP [30], reference [29] is by CPMD [31]) and predict that the rhombus isomer is the lowest energy structure with a spin multiplicity of 5 despite the fact that Futschek et al [9] have employed 4 the code VASP too and obtained a distorted tetrahedron similar to our results. According to the present calculations of non-SO case, the quintet state is the ground magnetic state of the rhombus, but its total energy is 0.206 eV higher than that of the tetrahedron.…”

Section: B Ptcontrasting

confidence: 99%

Does spin–orbit coupling effect favor planar structures for small platinum clusters?

Sebetci

2009

Phys. Chem. Chem. Phys.

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We have performed full-relativistic density functional theory calculations to study the geometry and binding energy of different isomers of free platinum clusters Pt n (n = 4 − 6) within the spin multiplicities from singlet to nonet. The spin-orbit coupling effect has been discussed for the minimum-energy structures, relative stabilities, vibrational frequencies, magnetic moments, and the highest occupied and lowest unoccupied molecular-orbital gaps. It is found in contrast to some of the previous calculations that 3-dimentional configurations are still lowest energy structures of these clusters, although spin-orbit effect makes some planar or quasi-planar geometries more stable than some other 3-dimentional isomers.

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Section: B Ptcontrasting

confidence: 99%

Does spin–orbit coupling effect favor planar structures for small platinum clusters?

Sebetci

2009

Phys. Chem. Chem. Phys.

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“…Auwärter et al characterized the atomic configuration of h-BN/Ni(111) with scanning tunnelling microscopy (STM). [13] Their results agree with calculations by Grad et al [16] and Huda and Kleinman: [17] The nitrogen atoms are located directly on top of the nickel atoms of the outermost layer. The positions of the boron atoms correspond to the positions of the 3rd layer nickel atoms.…”

Section: Introductionsupporting

confidence: 81%

“…h-BN/Ni(111) was further employed as a substrate for the investigation of C 60 molecules, because the h-BN layer electronically decouples the molecules from the substrate. [12] In recent years, various experimental [13][14][15] and theoretical studies [16,17] were performed on the interface h-BN/Ni(111) to investigate the atomic arrangement as well as the electronic structure. Auwärter et al characterized the atomic configuration of h-BN/Ni(111) with scanning tunnelling microscopy (STM).…”

Section: Introductionmentioning

confidence: 99%

Exchange-split interface state at h-BN/Ni(111)

et al. 2008

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“…We have found a number of interesting results. First, the SOI always alters slightly the geometry of MAC, therefore generalizing the results obtained for platinum [9] to other elements. Furthermore, the SOI can lead to qualitative changes in the atomic geometry in specific cases, as for example Ir 3 , Ir 4 and Au 7 .…”

mentioning

confidence: 58%

“…It is therefore somewhat surprising that, even though spin-orbit effects are also expected to be enhanced in MACs, there are very few published theoretical papers that include the spin-orbit interaction (SOI) in their simulations [6,7,8,9]. Among these, only a handful have actually looked at the explicit effects of the SOI on the magnetism of MAC.…”

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confidence: 99%

Magnetic Anisotropies of Late Transition Metal Atomic Clusters

Fernández-Seivane

Ferrer

2007

Phys. Rev. Lett.

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We analyze the impact of the magnetic anisotropy on the geometric structure and magnetic ordering of small atomic clusters of palladium, iridium, platinum and gold, using Density Functional Theory. Our results highlight the absolute need to include self-consistently the spin orbit interaction in any simulation of the magnetic properties of small atomic clusters, and a complete lack of universality in the magnetic anisotropy of small-sized atomic clusters. PACS numbers: 36.40.Cg, 71,70.Ej, 75.30.Gw Nanostructures of all kinds display a wealth of fascinating geometric, mechanical, electronic, magnetic or optical properties. The exploding field of Nanoscience pretends to understand, handle and tailor these properties for human benefit. Atomic clusters and chains, molecular magnets, and a number of organic molecules like for instance metallocenes indeed show novel magnetic behaviors, that include the enhancement of magnetic moments due to the reduced coordination and symmetry of the geometry [1], and a rich variety of new non-collinear magnetic structures that are absent in bulk materials [2]. Among all these devices, metallic atomic clusters (MACs) [3] stand out since, on the one hand they represent the natural bridge between atomic and materials physics and, in the other, they can be grown, deposited on surfaces or embedded in diverse matrices, and characterized with relatively well-established techniques. Further, the magnetic properties of MACs show promise for a wide spectrum of applications, ranging from medicine to spintronics.Magnetism in small MACs has been extensively studied both experimentally and theoretically along the past decade [4,5]. It is therefore somewhat surprising that, even though spin-orbit effects are also expected to be enhanced in MACs, there are very few published theoretical papers that include the spin-orbit interaction (SOI) in their simulations [6,7,8,9]. Among these, only a handful have actually looked at the explicit effects of the SOI on the magnetism of MAC. Pastor and coworkers have studied the magnetic anisotropy (MA) [10] of clusters of 3d Transition Metal atoms, using a phenomenological tightbinding scheme. To the best of our knowledge, there are no ab initio studies of the impact of the SOI on the magnetism of 4d and 5d MAC. This includes not only explicit calculations of the magnetic anisotropy energy (MAE), but also and more importantly, whether the SOI modifies the ground state and the tower of lowest lying (magnetic) states of a given cluster.We present in this article a series of calculations of selected atomic clusters of 4d-and specially 5d-elements, that show that the SOI is a key ingredient in any ab initio simulation of heavy transition metal MAC, that should not be overlooked. These include Pd n , Ir n , Pt n and Au n , with n=2, 3, 4 and 5, and also Pd 6 and Au 6 , Au 7 . The rationale behind our choice is that 5d MAC are expected to have the largest MAEs; among all 5d elements, gold is monovalent and should display a simpler behavior; comparing the magnetic p...

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Effect of spin-orbit coupling on small platinum nanoclusters

Cited by 88 publications

References 25 publications

Does spin–orbit coupling effect favor planar structures for small platinum clusters?

Does spin–orbit coupling effect favor planar structures for small platinum clusters?

Exchange-split interface state at h-BN/Ni(111)

Magnetic Anisotropies of Late Transition Metal Atomic Clusters

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