Biomedical applications of small silver clusters

Pereiro, Manuel; Baldomir, D.; Botana, Jorge; Arias, J.E.; Warda, K.; Wojtczak, L.

doi:10.1063/1.2836803

Cited by 12 publications

(15 citation statements)

References 8 publications

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“…6,7 A silver atom has a filled 4d shell with a single electron in the 5s orbital. A confined nearly free electron gas (NFEG) model, which is developed originally for alkali clusters, is usually used to rationalized the electronic behavior of silver clusters.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Search for Global Minimum Structures of Pure and Boron Doped Silver Clusters

et al. 2015

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The global minimum structures of pure and boron doped silver clusters up to 16 atoms are determined through ab initio calculations and unbiased structure searching methods. The structural and electronic properties of neutral, anionic, and cationic Ag(n)B (n ≤ 15) and Ag(n)B2 (n ≤ 14) clusters are much distinct from those of the corresponding pure silver. Considering that Ag and B possess one and three valence electrons, respectively, both the single and the double boron-atom doped silver clusters with even number of valence electrons are more stable than those with odd number of electrons, a feature also observed in the pure silver clusters. We demonstrate that the species with a valence count of 8 and 14 appear to be magic numbers with enhanced stability irrespective of component or the charged state. A new putative global minimum structure of Ag13(-) cluster, with high symmetry of C(2v), is unexpectedly observed as the ground state, which is lower in energy than the previous suggested bilayer structure.

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Section: Introductionmentioning

confidence: 99%

Ab Initio Search for Global Minimum Structures of Pure and Boron Doped Silver Clusters

et al. 2015

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“…Metallic clusters, in particular, have attracted a great deal of attention in recent years due to not only their unique properties of electronic, magnetic, optical, and mechanical but also the wide applications in nanomaterials, hydrogen storage, catalyst, biomedicine, and spintronics [1][2][3][4][5][6][7] . The typical metallic clusters include alkali metal clusters of Li n 8, 9 and Na n 10,11 , noble metal clusters of Au n 12-14 , Ag n 15, 16 and Cu n 17,18 , along with magnetic transition metal clusters of Fe n 19,20 , Co n 21,22 , Ni n 23-25 and so on.…”

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confidence: 99%

Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size

Zhang

Wang

et al. 2020

Sci Rep

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Bimetallic clusters have aroused increased attention because of the ability to tune their own properties by changing size, shape, and doping. in present work, a structural search of the global minimum for divalent bimetal Be 2 Mg n (n = 1-20) clusters are performed by utilizing CALYPSO structural searching method with subsequent Dft optimization. We investigate the evolution of geometries, electronic properties, and nature of bonding from small to medium-sized clusters. it is found that the structural transition from hollow 3D structures to filled cage-like frameworks emerges at n = 10 for Be 2 Mg n clusters, which is obviously earlier than that of Mg n clusters. the Be atoms prefer the surface sites in small cluster size, then one Be atom tend to embed itself inside the magnesium motif. At the number of Mg larger than eighteen, two Be atoms have been completely encapsulated by caged magnesium frameworks. in all Be 2 Mg n clusters, the partial charge transfer from Mg to Be takes place. An increase in the occupations of the Be-2p and Mg-3p orbitals reveals the increasing metallic behavior of Be 2 Mg n clusters. the analysis of stability shows that the cluster stability can be enhanced by Be atoms doping and the Be 2 Mg 8 cluster possesses robust stability across the cluster size range of n = 1-20. There is s-p hybridization between the Be and Mg atoms leading to stronger Be-Mg bonds in Be 2 Mg 8 cluster. this finding is supported by the multi-center bonds and Mayer bond order analysis. Scientific RepoRtS |(2020) 10:6052 | https://doi.

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“…In order to extend our considerations to more realistic cases from the physical point of view we define the specularity factor P σ on the basis of the physical pictures of electrons moving through the potential barrier. In this case the value of P σ corresponds to the specularity factor in the Fuchs-Sondheimer [8] conductivity theory of thin films and it can be expressed in its the effective form [10] ( ) …”

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confidence: 99%

“…The constant F σ χ represents the ratio of the electron free path with respect to the de Broglie wavelength, m σ is the effective mass of electrons at the surface which is determined on the basis of electronic structure presented in [10] as the number N of ferromagnetic monoatomic layers in the trilayer…”

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confidence: 99%

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An extended Boltzmann formalism for transport description in thin Fe–Cr–Fe trilayers

Warda

Wojtczak

Baldomir

et al. 2006

Phys. Status Solidi (c)

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We present the calculations of Giant Magnetoresistance (GMR) for thin trilayers of the type nFe/3Cr/nFe where 1 ≤ n ≤ 8 for the slab geometry. All parameters used for the calculations in Boltzmann approach like the potentials, relaxation times, effective masses and the Fermi energy are determined for the different spin polarisations from electronic structure of trilayer on the base of ab initio method. The value of the parameter P corresponds to the specularity factor in Fuchs-Sondheimer theory. It is responsible for scattering electron from the metallic surface determined in analytical way. The results show a strong dependence of GMR on the ferromagnetic layer thickness as well as on the concentration of scattering centers.Inspite of the fact that from the time of the discovery of giant magnetoresistance (GMR) effects in Fe/Cr/Fe multilayers [1, 2] almost 20 years have passed and many experimental and theoretical investigations have been conducted the description of the phenomenon is not completed and it still constitutes a challenge. We should remember that studies of transport properties in metallic superlattices are affected by many inherent complexities of the material. Many possible complications arise in these types of artificial material, among them, interfacial interdiffusion at various lateral length scales [3][4][5], bulk defects, structural changes of an individual layer and overall thicknesses. The last measurements reported [6] and extensively studied of the growth, structure, magnetization and magnetotransport in Fe/Cr/Fe superlattices show that the intrinsic GMR originates mainly from interfacial scattering and is determined by the interface width. This experimental fact confirms our earlier conclusion that the interface should be treated physically not as an ideal plane but as a transition zone between different materials where we can observe a mixture of two components close to the interface especially the significant increase of magnetic moment at interface for different spin orientation [7]. In semiclassical approach the contribution of surface scattering to thin films resistance is represented by the factor P σ belonging to the interval (0,1) in the Fuchs-Sondheimer theory [8]. In the present paper, the bulk scattering is taken into account by introducing spin-dependent (spinindependent) relaxation times in the ferromagnetic (nonmagnetic) layers. In semiclassical models, the number of free parameters becomes so large that they cannot be really used for the quantitative interpretation. The parameters like relaxation times, effective masses and the values representing the heigth of

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Biomedical applications of small silver clusters

Cited by 12 publications

References 8 publications

Ab Initio Search for Global Minimum Structures of Pure and Boron Doped Silver Clusters

Ab Initio Search for Global Minimum Structures of Pure and Boron Doped Silver Clusters

Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size

An extended Boltzmann formalism for transport description in thin Fe–Cr–Fe trilayers

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