Multifunctional layered magnetic composites

• Maria Siglreitmeier,
• Baohu Wu,
• Tina Kollmann,
• Martin Neubauer,
• Gergely Nagy,
• Dietmar Schwahn,
• Vitaliy Pipich,
• Damien Faivre,
• Dirk Zahn,
• Andreas Fery and
• Helmut Cölfen

Beilstein J. Nanotechnol. 2015, 6, 134–148, doi:10.3762/bjnano.6.13

• (MPMS). For measurements, dried samples were introduced into gelatin capsules and magnetization loop measurements at 2 K and 293 K were performed. Simulation studies Molecular Simulation: as described in [34] a series of FeIII(OH)x(OH2)4−x and FeII(OH)y(OH2)6−y clusters were pre-modeled from ab-initio

• calculations in vacuum. For all clusters high-spin constellation was identified as preferred by several electron volts. Imposing overall charge neutrality (i.e., x + y = 3 + 2) we found the neutral FeIII(OH)3·(H2O) and the FeII(OH)2·4(H2O) as energetically preferred. Docking to collagen and chitin was modeled

Influence of the supramolecular architecture on the magnetic properties of a Dy^III single-molecule magnet: an ab initio investigation

• Julie Jung,
• Olivier Cador,
• Kevin Bernot,
• Fabrice Pointillart,
• Javier Luzon and
• Boris Le Guennic

Beilstein J. Nanotechnol. 2014, 5, 2267–2274, doi:10.3762/bjnano.5.236

• transferable into single-molecule devices. Keywords: ab initio calculations; dysprosium; magnetic properties; single-molecule magnets; supramolecular effects; Introduction At the molecular level, single-molecule magnets (SMMs) can be seen as magnets in which the magnetic information relies on the magnetic

• -crystal magnetometry, low temperature luminescence, and wavefunction-based ab initio calculations, has demonstrated that subtle modification of the DyIII environment such as the rotation of the water molecule is enough to be the driving force of the easy-axis orientation in such a molecule [40

• SMM in which supramolecular effects impact the magnetic properties is investigated on the basis of single-crystal angular-resolved magnetometry and ab initio calculations. Results and Discussion We have focused our investigation on two DyIII-based complexes that were reported by some of us recently

Cathode lens spectromicroscopy: methodology and applications

• T. O. Menteş,
• G. Zamborlini,
• A. Sala and
• A. Locatelli

Beilstein J. Nanotechnol. 2014, 5, 1873–1886, doi:10.3762/bjnano.5.198

• means of ab initio calculations, which could prove the very large corrugation of graphene in this system and establish a correlation between C 1s binding energy and C–substrate separation [44]. On the same system, μ-probe diffraction analyses were carried out in combination with dark-field imaging

On the structure of grain/interphase boundaries and interfaces

• K. Anantha Padmanabhan and
• Herbert Gleiter

Beilstein J. Nanotechnol. 2014, 5, 1603–1615, doi:10.3762/bjnano.5.172

• densities for different materials. There are some works in which such computations based on ab initio methods, e.g., tight binding model, are described [17][18]. Similar ab initio calculations have also been undertaken for boron. It has been shown that the structural details of beta-rhombohedral boron, such

• summarized in [53][54][55][56][57][60][61][62]. The shear modulus and the free volume present in the basic sliding unit, γ0, (composition, impurity/solute/dopant content dependent) can be determined by using ab initio calculations, in particular the tight binding model, which is computationally less

• properties of the atom cluster (treating it as an inclusion). In turn, by using these values and the equations (3), (5) and (6) of [27] the values of ΔF0 and τ0 can be computed. These topics dealing with ab initio calculations form the subject of a present investigation. It must be noted that an attempt to

Nanostructure sensitization of transition metal oxides for visible-light photocatalysis

• Hongjun Chen and
• Lianzhou Wang

Beilstein J. Nanotechnol. 2014, 5, 696–710, doi:10.3762/bjnano.5.82

• several experimental and theoretical researches. For instance, Du et al. used ab initio calculations to demonstrate that a graphene/titania interface in the ground electronic state forms a charge-transfer complex due to the large difference of work functions between graphene and TiO2 [99]. Most

Spin relaxation in antiferromagnetic Fe–Fe dimers slowed down by anisotropic Dy^III ions

• Valeriu Mereacre,
• Frederik Klöwer,
• Yanhua Lan,
• Rodolphe Clérac,
• Juliusz A. Wolny,
• Volker Schünemann,
• Christopher E. Anson and
• Annie K. Powell

Beilstein J. Nanotechnol. 2013, 4, 807–814, doi:10.3762/bjnano.4.92

• unpredictable behaviour and the strong dependence of magnetic anisotropy and orientation of the easy axis of the magnetization of the DyIII ion on very small changes in the ligand environment was predicted by ab-initio calculations [5]. But only recently, we have shown that such radical changes can also be seen

Antiferromagnetic coupling of TbPc₂ molecules to ultrathin Ni and Co films

• David Klar,
• Svetlana Klyatskaya,
• Andrea Candini,
• Bernhard Krumme,
• Kurt Kummer,
• Philippe Ohresser,
• Valdis Corradini,
• Valentina de Renzi,
• Roberto Biagi,
• Loic Joly,
• Jean-Paul Kappler,
• Umberto del Pennino,
• Marco Affronte,
• Heiko Wende and
• Mario Ruben

Beilstein J. Nanotechnol. 2013, 4, 320–324, doi:10.3762/bjnano.4.36

• XMCD study together with comparison to ab initio calculations, e.g., by utilizing density functional theory (DFT). Magnetic coupling on a Co substrate The important difference between the Co and the Ni substrate is the orientation of the magnetic easy axis that is parallel to the surface for the 10 ML

Size variation of infrared vibrational spectra from molecules to hydrogenated diamond nanocrystals: a density functional theory study

• Mudar A. Abdulsattar

Beilstein J. Nanotechnol. 2013, 4, 262–268, doi:10.3762/bjnano.4.28

• systematic frequency error that results from ab initio calculations [10]. The previous estimation of this scale factor for PBE theory by using the 3-21G basis is 0.991 [14]. Note that different authors use different scale factors for the same basis at the same level of calculation [10][14][15]. The present

Direct monitoring of opto-mechanical switching of self-assembled monolayer films containing the azobenzene group

• Einat Tirosh,
• Enrico Benassi,
• Silvio Pipolo,
• Marcel Mayor,
• Michal Valášek,
• Veronica Frydman,
• Stefano Corni and
• Sidney R. Cohen

Beilstein J. Nanotechnol. 2011, 2, 834–844, doi:10.3762/bjnano.2.93

• dynamics (MD) simulations of the SAM. In the QM approach, the stiffness of the SAM is first related to a molecular quantity, the weighted molecular force constant , through a simple model. Then, is obtained by rigorous ab initio calculations (details in Experimental section). The molecular

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces

• David M. Benoit,
• Bruno Madebene,
• Inga Ulusoy,
• Luis Mancera,
• Yohann Scribano and
• Sergey Chulkov

Beilstein J. Nanotechnol. 2011, 2, 427–447, doi:10.3762/bjnano.2.48

• , is called VCIPSI–PT2. This new approach, combined with the STA technique in order to reduce the number of underlying ab initio calculations needed to compute the PES, provides a dramatic time saving and a much reduced memory usage compared to traditional approaches. This method had enabled us to

Charge transfer through single molecule contacts: How reliable are rate descriptions?

• Denis Kast,
• L. Kecke and
• J. Ankerhold

Beilstein J. Nanotechnol. 2011, 2, 416–426, doi:10.3762/bjnano.2.47

• orders of magnitude less expensive than elaborate numerical simulations that, however, provide exact solutions as benchmarks. Adjustable parameters obtained, e.g., from ab initio calculations allow for the treatment of various realizations. Even though not as rigorously formulated as, e.g

Structural and magnetic properties of ternary Fe_1–xMn_xPt nanoalloys from first principles

• Markus E. Gruner and
• Peter Entel

Beilstein J. Nanotechnol. 2011, 2, 162–172, doi:10.3762/bjnano.2.20

• favorable than in the Fe–Pt case. This trend can be understood by considering bulk and surface contribution to Equation 2. Ab initio calculations predict a nearly linear increase of the energy difference between L10 and L11 structure of equiatomic alloys between Pt and 3d transition metals with decreasing