The role of 2D/3D spin-polarization interactions in hybrid copper hydroxide acetate: new insights from first-principles molecular dynamics

• Ziyad Chaker,
• Guido Ori,
• Mauro Boero and
• Carlo Massobrio

Beilstein J. Nanotechnol. 2017, 8, 857–860, doi:10.3762/bjnano.8.86

• between the spin polarizations pertaining to each layer. Therefore, at high pressure, copper hydroxide acetate is a ferromagnet with no changes of spin polarization in the direction perpendicular to the inorganic layers. Keywords: first-principles molecular dynamics; hybrid material; magnetic properties

• ; pressure; spin polarization; Introduction Copper hydroxide acetate Cu2(OH)3CH3COO·H2O (CuOHAc) is the precursor of a whole class of hybrid organic–inorganic materials that are made of inorganic sheets separated by alkyl chains (such as alkyl sulfates and carboxylates) or conjugated molecules (such as

• findings in terms of the AF-to-F transition pressure. We also elucidate in greater detail the role of spin polarization in driving the AF-to-F transition, thereby making available an atomic-scale rationale for the change of magnetic nature. Computational Methods We employ a first-principles molecular

Ferromagnetic behaviour of ZnO: the role of grain boundaries

• Boris B. Straumal,
• Svetlana G. Protasova,
• Andrei A. Mazilkin,
• Eberhard Goering,
• Gisela Schütz,
• Petr B. Straumal and
• Brigitte Baretzky

Beilstein J. Nanotechnol. 2016, 7, 1936–1947, doi:10.3762/bjnano.7.185

• measurements the positive muons were implanted into the films. The positive muons were 100% spin polarized. The spin polarization was parallel to the sample surface. The measurements were done in zero field at different temperatures of −223, −103, and 23 °C. Different sample implantation depths were also used

Nonlinear thermoelectric effects in high-field superconductor-ferromagnet tunnel junctions

• Stefan Kolenda,
• Peter Machon,
• Detlef Beckmann and
• Wolfgang Belzig

Beilstein J. Nanotechnol. 2016, 7, 1579–1585, doi:10.3762/bjnano.7.152

• current from the measure thermally induced charge current. We consider a metal coupled to a superconductor by a tunnel contact, with normal-state tunnel conductance GT. The metal can be a normal metal or a ferromagnet, in which case the junction conductance has a finite spin polarization P. In that

• energies (relative to the chemical potential of the superconductor). For finite spin polarization P of the junction conductance, the two currents are unequal, and therefore a net charge current flows across the junction, accompanied by both spin and heat currents. For V = 0, only the part of the spectral

• thermoelectric effect is too small to be resolved in this plot due to the low spin polarization P = 0.08 of our junction. Using the sample parameters of the fits shown in Figure 4a, we can now compare the predicted cooling power of a NIS cooler and an idealized FIS cooler with P = 1 in Figure 4b. As can be seen

Calculations of helium separation via uniform pores of stanene-based membranes

• Guoping Gao,
• Yan Jiao,
• Yalong Jiao,
• Fengxian Ma,
• Liangzhi Kou and
• Aijun Du

Beilstein J. Nanotechnol. 2015, 6, 2470–2476, doi:10.3762/bjnano.6.256

• package (VASP) [16][17]. The exchange-correlation interactions were described by a generalized gradient approximation (GGA) [18] with the Perdew–Burke–Ernzerhof (PBE) functional [19]. Spin-polarization and a damped van der Waals correction in Grimme’s scheme [20] were included in all the calculations. The

High I_on/I_off current ratio graphene field effect transistor: the role of line defect

• Mohammad Hadi Tajarrod and
• Hassan Rasooli Saghai

Beilstein J. Nanotechnol. 2015, 6, 2062–2068, doi:10.3762/bjnano.6.210

• that spin polarization and carrier transport in zigzag graphene nanoribbons (ZGNR) were mainly dependent on the position of the line defect [14]. In addition, Hu et al. investigated the electrical and magnetic properties of zigzag edge graphene under external strain. They found that the local magnetic

• moments on the line defect were amplified by strain, coupling this with the edge magnetic moments caused a modification of the spin polarization on one edge [15]. Some studies investigating the effect of line defects on zigzag nanoribbon could have been motivated by the fact that the line defect develops

Production, detection, storage and release of spin currents

• Michele Cini

Beilstein J. Nanotechnol. 2015, 6, 736–743, doi:10.3762/bjnano.6.75

• temperatures simply by replacing the ground state average used there by a Grand-Canonical one. Numerical results obtained with an odd Nring show a partial spin polarization, in line with the fact that they do not correspond to bipartite lattices. The extra atom produces a charge current that becomes small when

• reservoirs exchange their polarizations. In Figure 4, the 6-site connection between the reservoirs has a larger hopping constant and produces a stronger and faster spin polarization exchange. The spin-up current in the cube–cube connection in a similar numerical experiment with 8-site cubes is shown in

• release magnetization. Suitable reservoirs or storage units have been shown to work with spin currents in analogy with capacitors for common charge currents. The spin polarization can be stored without charging the reservoir and then used on demand to produce pure spin currents in a wire. These currents

Chains of carbon atoms: A vision or a new nanomaterial?

• Florian Banhart

Beilstein J. Nanotechnol. 2015, 6, 559–569, doi:10.3762/bjnano.6.58

• might be possible when chains are terminated by five-membered carbon rings and exposed to strain [40]. Of further interest is spin transport that has been predicted by Zanolli et al. for carbon chains with covalent bonds to graphene ribbons [53]. Chains with odd number of atoms should carry such a spin

• polarization whether they are metallic or semiconducting (depending on the edge of the graphene ribbon at the contact). Hence, carbon chains connected to graphene ribbons could be used as spin polarized semiconductors. While Zanolli et al. did not obtain a magnetic moment on even-number chains, a triplet state

Inorganic Janus particles for biomedical applications

• Isabel Schick,
• Steffen Lorenz,
• Dominik Gehrig,
• Stefan Tenzer,
• Wiebke Storck,
• Karl Fischer,
• Dennis Strand,
• Frédéric Laquai and
• Wolfgang Tremel

Beilstein J. Nanotechnol. 2014, 5, 2346–2362, doi:10.3762/bjnano.5.244

• orthogonal functionalization of the surfaces [30][40][41]. In addition to the extrinsic characteristics arising from exploiting the anisotropy, efficient charge separation [42], magnetic interaction [43], or spin-polarization transfer [44] at the interface of the hetero-nanoparticle can be realized by

Volcano plots in hydrogen electrocatalysis – uses and abuses

• Paola Quaino,
• Fernanda Juarez,
• Elizabeth Santos and
• Wolfgang Schmickler

Beilstein J. Nanotechnol. 2014, 5, 846–854, doi:10.3762/bjnano.5.96

• up and spin down are shifted with respect to each other, even though they have the same shape (see Figure 4). This has a marked effect on the spin polarization of a hydrogen atom in front of the surface. On the densest-packed surface of most metals, spin polarization of the H1s orbital vanishes at

• about 2.4 Å [10][27]. In contrast, on Ni(111) spin polarization persists to much shorter distances. As an example, we show the densities of states (DOS) at a distance of 1.6 Å. For the two spin states of H1s, the DOS have almost the same shape but are shifted with respect to each other. Each spin

• orbital interacts principally with its d band counterpart on nickel, and exhibits clear bonding and antibonding peaks. At shorter distances, the spin polarization of hydrogen vanishes gradually, and is absent when the atom is adsorbed at a distance of 0.9 Å. Nickel is a 3d metal, in the same row as copper

The role of oxygen and water on molybdenum nanoclusters for electro catalytic ammonia production

• Jakob G. Howalt and
• Tejs Vegge

Beilstein J. Nanotechnol. 2014, 5, 111–120, doi:10.3762/bjnano.5.11

• smearing of 10−4 eV has been used. The atomic simulation environment ASE [17] was used to set up the atomic structure of these systems. All calculations were performed without spin polarization in order to enable full structural (and atomic) relaxation of the full Mo13 nanocluster together with the

Strong spin-filtering and spin-valve effects in a molecular V–C₆₀–V contact

• Mohammad Koleini and
• Mads Brandbyge

Beilstein J. Nanotechnol. 2012, 3, 589–596, doi:10.3762/bjnano.3.69

• their half-metallic behavior resulting in high spin polarization of the transport [24][25][26]. Interestingly, due to the different symmetries of the C60, it might be possible to vary the electronic and magnetic properties depending on whether pentagon, hexagon or edge sites of C60 are in contact with

• first focus on the highly conducting contact configuration where the atomic structure of the C60 along with vanadium atoms and first copper layers of both sides have been relaxed to the force threshold of 0.05 eV/Å. We also show the transmission spin polarization (TSP), defined as and channel decomposed

• arrangements. The first row shows spin-resolved transmission spectra for each arrangement. The second row demonstrates the corresponding transmission spin polarization as defined in the text. The third and forth rows show transmission eigenvalues for three channels in each spin component. Scattering states at