Browse
Submit Data
Databases
API
Help

Dataset Information

13 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Au19M (M=Cr, Mn, and Fe) as magnetic copies of the golden pyramid.

ABSTRACT: An investigation on structure, stability, and magnetic properties of singly doped Au19M (M=Cr, Mn, and Fe) clusters is carried out by means of density functional theory calculations. The studied clusters prefer forming magnetic versions of the unique tetrahedral Au20. Stable sextet Au19Cr is identified as the least reactive species and can be qualified as a magnetic superatom. Analysis on cluster electronic structures shows that the competition between localized and delocalized electronic states governs the stability and magnetic properties of Au19M clusters.

SUBMITTER: Tam NM

PROVIDER: S-EPMC5700080 | biostudies-other | 2017 Nov

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Au19M (M=Cr, Mn, and Fe) as magnetic copies of the golden pyramid.

Tam Nguyen Minh NM Cuong Ngo Tuan NT Pham Hung Tan HT Tung Nguyen Thanh NT

Scientific reports 20171122 1

An investigation on structure, stability, and magnetic properties of singly doped Au19M (M=Cr, Mn, and Fe) clusters is carried out by means of density functional theory calculations. The studied clusters prefer forming magnetic versions of the unique tetrahedral Au20. Stable sextet Au19Cr is identified as the least reactive species and can be qualified as a magnetic superatom. Analysis on cluster electronic structures shows that the competition between localized ...[more]

PMID: 29167559

Similar Datasets

Polymorphism and magnetic properties of Li2MSiO4 (M = Fe, Mn) cathode materials.

Project description:Transition metal-based lithium orthosilicates (Li2MSiO4, M = Fe, Ni, Co, Mn) are gaining a wide interest as cathode materials for lithium-ion batteries. These materials present a very complex polymorphism that could affect their physical properties. In this work, we synthesized the Li2FeSiO4 and Li2MnSiO4 compounds by a sol-gel method at different temperatures. The samples were investigated by XRPD, TEM, (7)Li MAS NMR, and magnetization measurements, in order to characterize the relationships between crystal structure and magnetic properties. High-quality (7)Li MAS NMR spectra were used to determine the silicate structure, which can otherwise be hard to study due to possible mixtures of different polymorphs. The magnetization study revealed that the Néel temperature does not depend on the polymorph structure for both iron and manganese lithium orthosilicates.

| S-EPMC6506446 | biostudies-literature

Magnetic, electrical and mechanical properties of Fe40Mn40Co10Cr10 high entropy alloy.

Project description:A prototypical, single-phase, and non-equiatomic high entropy alloy Fe40Mn40Co10Cr10 has been mechanically deformed at room and cryogenic temperatures. Plastic deformation was accommodated via crystallographic slip at room temperature while transformation induced plasticity (TRIP) has been observed in samples deformed at 77 K. The stress-induced martensitic transformation occurred from face-centered cubic (FCC) to hexagonal close-packed (HCP) structures. A detailed electron backscatter diffraction analysis was utilized to detect phase change and evaluate the evolution of the HCP phase volume fraction as a function of plastic strain. Physical properties of undeformed and deformed samples were measured to elucidate the effect of deformation-induced phase transitions on the magnetic and electrical properties of Fe40Mn40Co10Cr10 alloy. Relatively small magnetic moments along with non-saturating magnetic field dependencies suggest that the ground state in the considered material is ferrimagnetic ordering with coexisting antiferromagnetic phase. The temperature evolution of the coercive fields has been revealed for all samples. The magnitudes of the coercive fields place the considered system into the semi-hard magnetic alloys category. The temperature dependence of the zero-field cooled (ZFC) and field cooled (FC) magnetization was measured for all samples in the low field regime and the origin of irreversibility in ZFC/FC curves was discussed. Besides, the temperature dependence of the resistivity in all samples was measured and the possible conduction mechanisms were discussed.

| S-EPMC8044135 | biostudies-literature

Enhanced Performance of Chitosan via a Novel Quaternary Magnetic Nanocomposite Chitosan/Grafted Halloysitenanotubes@ZnγFe3O4 for Uptake of Cr (III), Fe (III), and Mn (II) from Wastewater.

Project description:A novel chitosan/grafted halloysitenanotubes@Znγmagnetite quaternary nanocomposite (Ch/g-HNTs@ZnγM) was fabricated using the chemical co-precipitation method to remove the ions of Cr (III), Fe (III), and Mn (II) from wastewater. The characteristics of the synthesized Ch/g-HNTs@ZnγM quaternary nanocomposite were investigated using FTIR, SEM, XRD, GPC, TGA, TEM, and surface zeta potential. The characterization analysis proved that the mentioned nanocomposite structure contains multiple functional groups with variable efficiencies. Additionally, they proved the existence of magnetic iron in the nanocomposite internal structure with the clarity of presentation of gaps and holes of high electron density on its surface. The results showed that the pH and time to reach an equilibrium system for all the studied metal ions were obtained at 9.0 and 60 min, respectively. The synthesized Ch/g-HNTs@ZnγM nanocomposite exhibited maximum adsorption removal of 95.2%, 99.06%, and 87.1% for Cr (III), Fe (III), and Mn (II) ions, respectively. The pseudo-second-order kinetic model and, for isotherm, the Langmuir model were best fitted with the experimental data. The thermodynamic parameters indicated the exothermic and spontaneous nature of the adsorption reaction as proven by the ΔH° and ΔG° values. Additionally, chemical adsorption by the coordination bond is supposed as the main mechanism of adsorption of the mentioned metal ions on the nanocomposite. Finally, Ch/g-HNTs@ZnγM displays prospected advantages, such as a low-expense adsorbent, high efficiency and availability, and an eco-friendly source, that will reduce the environmental load via an environmentally friendly method.

| S-EPMC8398450 | biostudies-literature

Unsymmetrical bimetallic complexes with M(II)-(?-OH)-M(III) cores (M(II)M(III) = Fe(II)Fe(III), Mn(II)Fe(III), Mn(II)Mn(III)): structural, magnetic, and redox properties.

Project description:Heterobimetallic cores are important units within the active sites of metalloproteins but are often difficult to duplicate in synthetic systems. We have developed a synthetic approach for the preparation of a complex with a Mn(II)-(?-OH)-Fe(III) core, in which the metal centers have different coordination environments. Structural and physical data support the assignment of this complex as a heterobimetallic system. A comparison with analogous homobimetallic complexes, Mn(II)-(?-OH)-Mn(III) and Fe(II)-(?-OH)-Fe(III) cores, further supports this assignment.

| S-EPMC3826960 | biostudies-other

Mechanism of magnetisation relaxation in {MIII2DyIII2} (M = Cr, Mn, Fe, Al) "Butterfly" complexes: how important are the transition metal ions here?

Project description:We describe the synthesis, characterisation and magnetic studies of four tetranuclear, isostructural "butterfly" heterometallic complexes: [MIII2LnIII2(μ3-OH)2(p-Me-PhCO2)6(L)2] (H2L = 2,2'-((pyridin-2-ylmethyl)azanediyl)bis(ethan-1-ol), M = Cr, Ln = Dy (1), Y (2), M = Mn, Ln = Dy (3), Y (4)), which extend our previous study on the analogous 5 {Fe2Dy2}, 6 {Fe2Y2} and 7 {Al2Dy2} compounds. We also present data on the yttrium diluted 7 {Al2Dy2}: 8 {Al2Dy0.18Y1.82}. Compounds dc and ac magnetic susceptibility data reveal single-molecule magnet (SMM) behaviour for complex 3 {Mn2Dy2}, in the absence of an external magnetic field, with an anisotropy barrier U eff of 19.2 K, while complex 1 {Cr2Dy2}, shows no ac signals even under applied dc field, indicating absence of SMM behaviour. The diluted sample 8 {Al2Dy0.18Y1.82} shows field induced SMM behaviour with an anisotropy barrier U eff of 69.3 K. Furthermore, the theoretical magnetic properties of [MIII2LnIII2(μ3-OH)2(p-Me-PhCO2)6(L)2] (M = Cr, 1 or Mn, 3) and their isostructural complexes: [MIII2DyIII2(μ3-OH)2(p-Me-PhCO2)6(L)2] (M = Fe, 5 or Al, 7) are discussed and compared. To understand the experimental observations for this family, DFT and ab initio CASSCF + RASSI-SO calculations were performed. The experimental and theoretical calculations suggest that altering the 3dIII ions can affect the single-ion properties and the nature and the magnitude of the 3dIII-3dIII, 3dIII-DyIII and DyIII-DyIII magnetic coupling, thus quenching the quantum tunneling of magnetisation (QTM) significantly, thereby improving the SMM properties within this motif. This is the first systematic study looking at variation and therefore role of trivalent transition metal ions, as well as the diamgnetic AlIII ion, on slow relaxation of magnetisation within a series of isostructural 3d-4f butterfly compounds.

| S-EPMC6552965 | biostudies-literature

Preparation and Characterization of Fe-Mn Binary Oxide/Mulberry Stem Biochar Composite Adsorbent and Adsorption of Cr(VI) from Aqueous Solution.

Project description:This study details the preparation of Fe-Mn binary oxide/mulberry stem biochar composite adsorbent (FM-MBC) from mulberry stems via the multiple activation by potassium permanganate, ferrous chloride, triethylenetetramine, and epichlorohydrin. The characteristics of FM-MBC had been characterized by SEM-EDS, BET, FT-IR, XRD, and XPS, and static adsorption batch experiments such as pH, adsorption time, were carried out to study the mechanism of Cr(VI) adsorption on FM-MBC and the impact factors. The results indicated that in contrast with the mulberry stem biochar (MBC), the FM-MBC has more porous on surface with a BET surface area of 74.73 m2/g, and the surface loaded with α-Fe2O3 and amorphization of MnO2 particles. Besides, carboxylic acid, hydroxyl, and carbonyls functional groups were also formed on the FM-MBC surface. At the optimal pH 2.0, the maximum adsorption capacity for Cr(VI) was calculated from the Langmuir model of 28.31, 31.02, and 37.14 mg/g at 25, 35, and 45 °C, respectively. The aromatic groups, carboxyls, and the hydroxyl groups were the mainly functional groups in the adsorption of Cr(VI). The mechanism of the adsorption process of FM-MBC for Cr(VI) mainly involves electrostatic interaction, surface adsorption of Cr(VI) on FM-MBC, and ion exchange.

| S-EPMC7036895 | biostudies-literature

NASICON-related Na?.?Mn?.?Fe?.?(PO?)?.

Project description:The solid solution, sodium [iron(III)/manganese(II)] tris-(orthophosphate), Na?.?Mn?.?Fe?.?(PO?)?, was obtained using a flux method. Its crystal structure is related to that of NASICON-type compounds. The [(Mn/Fe)?(PO?)?] framework is built up from an (Mn/Fe)O?octa-hedron (site symmetry 3.), with a mixed Mn/Fe occupancy, and a PO? tetra-hedron (site symmetry .2). The Na? cations are distributed over two partially occupied sites in the cavities of the framework. One Na? cation (site symmetry -3.) is surrounded by six O atoms, whereas the other Na? cation (site symmetry .2) is surrounded by eight O atoms.

| S-EPMC3393140 | biostudies-literature

Root shotgun proteomics from Fe- and Mn-deficient and Mn-toxic tomato plants

Project description:The aim of this work was to study the effects of Fe and Mn deficiencies and Mn toxicity on the protein profile of the root of tomato (Solanum lycopersicum), with the aim of elucidating plant response mechanisms to these nutritional stresses. Tomato was chosen as a model plant because the tomato genome has been published. The high-throughput shotgun analysis has permitted to identify and quantitate a large number of low abundance proteins in the tomato root. Protein identification was carried out using the Mascot search engine and the non-redundant databases NCBInr and ITAG v2.3.

2018-08-06 | PXD008326 | Pride

Garnet-type Mn(3)Cr(2)(GeO(4))(3).

Project description:Single crystals of garnet-type trimanganese(II) dichrom-i-um(III) tris-[orthogermanate(IV)], Mn(II) (3)Cr(III) (2)(GeO(4))(3), were obtained by utilizing a chemical transport reaction. Corres-ponding to the mineral garnet with the general formula A(II) (3)B(III) (2)(SiO(4))(3), each of the four elements occupies only one crystallographically distinct position. Mn(2+) occupies the respective A position (Wyckoff site 24c, site symmetry 2.22), being surrounded by eight O atoms that form a distorted cube [d(Mn-O) = 2.291?(2) and 2.422?(2)?Å, 4× each], while Cr(3+) on the B position (Wyckoff site 16a, site symmetry .-3.) is situated in a slightly distorted octa-hedron of six O(2-) anions [d(Cr-O) = 1.972?(2)?Å, 6×]. In addition, the O atoms on general site 96h form isolated [GeO(4)](4-) tetra-hedra with Ge(4+) on site 24d [site symmetry -4..; d(Ge-O) = 1.744?(2)?Å, 4×].

| S-EPMC3344288 | biostudies-literature

Upcycling of groundwater treatment sludge to magnetic Fe/Mn-bearing nanorod for chromate adsorption from wastewater treatment.

Project description:Groundwater treatment sludge is a Fe/Mn-bearing waste that is mass produced in groundwater treatment plant. In this study, sludge was converted to a magnetic adsorbent (MA) by adding ascorbate. The sludge was weakly magnetised in the amorphous form with Fe and Mn contents of 28.8% and 8.1%, respectively. After hydrothermal treatment, Fe/Mn oxides in the sludge was recrystallised to siderite and rhodochrosite, with jacobsite as the intermediate in the presence of ascorbate. With an increment in ascorbate dosage, the obtained magnetic adsorbent had a significant increase in chromate adsorption but a decrease in magnetisation. When the Mascorbate/MFe molar ratio was 10, the produced MA-10 was a dumbbell-shaped nanorod with a length of 2-5 ?m and a diameter of 0.5-1 ?m. This MA-10 showed 183.2 mg/g of chromate adsorption capacity and 2.81 emu/g of magnetisation. The mechanism of chromate adsorption was surface coprecipitation of the generated Cr3+ and Fe3+/Mn4+ from redox reaction between chromate and siderite/rhodochrosite on MA-10, separately. This study demonstrated an efficient recycling route of waste sludge from groundwater treatment to produce MA for treating chromate-bearing wastewater.

| S-EPMC7286529 | biostudies-literature