Electron-induced ligand loss from iron tetracarbonyl methyl acrylate

• Hlib Lyshchuk,
• Atul Chaudhary,
• Thomas F. M. Luxford,
• Miloš Ranković,
• Jaroslav Kočišek,
• Juraj Fedor,
• Lisa McElwee-White and
• Pamir Nag

Beilstein J. Nanotechnol. 2024, 15, 797–807, doi:10.3762/bjnano.15.66

• dispersion correction [34]. We have optimized the structures of the reactant (neutral Fe(CO)4MA) and products (fragment ions and potential neutral co-fragments) generated in the dissociative processes. All fragments with an even number of electrons were assumed to be in singlet spin states, and the fragments

• with an odd number of electrons were assumed to be in doublet spin states. Threshold energies listed in the tables were obtained as differences of sums of the electronic and zero-point energies of products and reactants as Here, Ei is the sum of electronic and zero point energies of a given fragment

The influence of structure and local structural defects on the magnetic properties of cobalt nanofilms

• Alexander Vakhrushev,
• Aleksey Fedotov,
• Olesya Severyukhina and
• Anatolie Sidorenko

Beilstein J. Nanotechnol. 2023, 14, 23–33, doi:10.3762/bjnano.14.3

• , Academiei 3/3, Chisinau 2028, Moldova 10.3762/bjnano.14.3 Abstract The present paper considers a mathematical model describing the time evolution of spin states and magnetic properties of a nanomaterial. We present the results of two variants of nanosystem simulations. In the first variant, cobalt with a

• numerical experiment (letters (d), (e), (f)). Crystalline cobalt is characterized by small changes in spin states at finite times, with atomic spins set in the direction of external magnetic field induction, (i.e., ox axis). Nanofilms with structural defects and deviations from crystal lattice nodes are

• initial times (0–7 ps) is also characterized (e.g., spin temperature) by an increased variability. The gradual rearrangement of atomic spin states does not allow us to instantly find a stable energy state. The length of the initial section of the magnetization graph with high volatility has a longer

Low-energy electron interaction and focused electron beam-induced deposition of molybdenum hexacarbonyl (Mo(CO)₆)

• Po-Yuan Shih,
• Maicol Cipriani,
• Christian Felix Hermanns,
• Jens Oster,
• Klaus Edinger,
• Armin Gölzhäuser and
• Oddur Ingólfsson

Beilstein J. Nanotechnol. 2022, 13, 182–191, doi:10.3762/bjnano.13.13

• vibrational frequencies were calculated at the same level of theory. They were confirmed to be positive and were used to derive zero-point vibrational energy and thermal energy corrections. Potential alternate spin states were investigated in order to make sure that the lowest energy state was indeed

Impact of electron–phonon coupling on electron transport through T-shaped arrangements of quantum dots in the Kondo regime

• Patryk Florków and
• Stanisław Lipiński

Beilstein J. Nanotechnol. 2021, 12, 1209–1225, doi:10.3762/bjnano.12.89

• and antiresonance narrows down (transmission for λI = 0.085). With the increase of λI U’ effectively increases with respect to U making the charge states {(0,2), (2,0)} lower in energy by than the spin states {(↑,↑), (↑,↓), (↓,↑), (↓,↓)}. This leads to a transition to the CO state for λI > λc (λc

• peaks is observed. For λI = λc, where charge pseudospin is quenched, the Kondo temperature becomes extremely small. The cotunneling processes are not direct, they are mediated by higher-energy spin states (1,1), and this results in the low Kondo temperature. Up to the coupling value λI = 0.72, the DTQD

• spin states. The charge doublet lies lower on the energy scale than the spin quartet. When the phonon-induced decrease of interdot interaction parameter exceeds the energy of the SU(4) Kondo resonance, a transition to a charge-ordered state occurs, preceded at the transition point by the occurrence of

Kondo effects in small-bandgap carbon nanotube quantum dots

• Patryk Florków,
• Damian Krychowski and
• Stanisław Lipiński

Beilstein J. Nanotechnol. 2020, 11, 1873–1890, doi:10.3762/bjnano.11.169

• ]. In this picture, different auxiliary bosons are introduced to project onto different orbital and spin states. Apart from empty-state bosons, e, singly occupied pls, doubly occupied d, triply occupied tls, and fully occupied f bosons are used. The p operators are labeled with indices specifying the

• . Crossing of electron and hole energy lines is observed in slanting fields (Figure 8c,d). For non-parallel fields, the spin states |↑⟩ and ⟨↓| are mixed by the perturbation where B⟂ = B·sin(θ). We will denote the new spin states by |+⟩ and |−⟩. The states are also labeled by the orbital index l and we

Hexagonal boron nitride: a review of the emerging material platform for single-photon sources and the spin–photon interface

• Stefania Castelletto,
• Faraz A. Inam,
• Shin-ichiro Sato and
• Alberto Boretti

Beilstein J. Nanotechnol. 2020, 11, 740–769, doi:10.3762/bjnano.11.61

• -stable state is a spin-singlet state. The system non-radiatively relaxes between the excited triplet state |2⟩ and the singlet meta-stable state |3⟩. These non-radiative relaxation processes between the different spin states are known as inter-system crossing (ISC). The decay process between the

• different spin states occurs at a much slower rate and is mediated by the spin–orbit coupling. Therefore, k23 ≪ k21. This results in the metastable nature of the state |3⟩. From the metastable state |3⟩, the system finally relaxes to the ground state via phosphorescence. Fluorescence occurs when the system

Anomalous current–voltage characteristics of SFIFS Josephson junctions with weak ferromagnetic interlayers

• Tairzhan Karabassov,
• Anastasia V. Guravova,
• Aleksei Yu. Kuzin,
• Elena A. Kazakova,
• Shiro Kawabata,
• Boris G. Lvov and
• Andrey S. Vasenko

Beilstein J. Nanotechnol. 2020, 11, 252–262, doi:10.3762/bjnano.11.19

• electron populations, we neglect τx (τx−1 ≈ 0). We also assume the ferromagnets to have a weak spin–orbit coupling and thus neglect the spin–orbit scattering time τso. After taking into account all the assumptions, the Usadel equations in the ferromagnetic layers for different spin states can be written as

Nitrogen-vacancy centers in diamond for nanoscale magnetic resonance imaging applications

• Alberto Boretti,
• Lorenzo Rosa,
• Jonathan Blackledge and
• Stefania Castelletto

Beilstein J. Nanotechnol. 2019, 10, 2128–2151, doi:10.3762/bjnano.10.207

• magnetotactic bacteria were deposited. Magnetic imaging of living magnetotactic bacteria under room-temperature conditions was achieved with a sub-cellular spatial resolution of 400 nm and a field-of-view of 100 μm. By NV center spin states, vector images of the magnetic field emitted by chains of MNPs

• conditions with high spatial resolution. Another demonstration of ambient temperature in-cell imaging of biomagnetic nanostructures with resolution down to 400 nm has been given by layering magnetotactic bacteria on diamond with a superficial array of NV centers. Optical detection of quantum spin states

Unipolar magnetic field pulses as an advantageous tool for ultrafast operations in superconducting Josephson “atoms”

• Daria V. Popolitova,
• Nikolay V. Klenov,
• Igor I. Soloviev,
• Sergey V. Bakurskiy and
• Olga V. Tikhonova

Beilstein J. Nanotechnol. 2019, 10, 1548–1558, doi:10.3762/bjnano.10.152

• transitions between the qubit states and to allow for Raman Λ-type transitions between them via the upper level. Using an existing analogy with spin states |↓⟩ and |↑⟩ the direction of should be chosen along the z-axis such that the interaction term μzHz is proportional to the matrix, which prevents the

• , which is dramatically faster than that obtained in the case of a carrier magnetic pulse resonant to the direct transition between spin states. Since in the experimental realization of such a scheme it is rather difficult to provide explicitly the required duration of the magnetic pulse, the required

The effect of translation on the binding energy for transition-metal porphyrines adsorbed on Ag(111) surface

• Luiza Buimaga-Iarinca and
• Cristian Morari

Beilstein J. Nanotechnol. 2019, 10, 706–717, doi:10.3762/bjnano.10.70

• tuning of spin states is possible by chemically substituting the central atom. Consequently, detailed investigations of the molecular interactions between TMPPs and metal surfaces has received extensive experimental [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23] and

Transport signatures of an Andreev molecule in a quantum dot–superconductor–quantum dot setup

• Zoltán Scherübl,
• András Pályi and
• Szabolcs Csonka

Beilstein J. Nanotechnol. 2019, 10, 363–378, doi:10.3762/bjnano.10.36

• energetically well-separated from other states containing a finite number of quasiparticles. The low-energy subspace is spanned by the product basis, the products of particle-number eigenstates of each QD, namely, where the arrows denote the spin states of the electrons. We will use the notation We perform

Dynamics and fragmentation mechanism of (C₅H₄CH₃)Pt(CH₃)₃ on SiO₂ surfaces

• Kaliappan Muthukumar,
• Harald O. Jeschke and
• Roser Valentí

Beilstein J. Nanotechnol. 2018, 9, 711–720, doi:10.3762/bjnano.9.66

• calculations. Different spin states (i.e., in each case the two lowest possible spin states) were considered, and only the results of the ground state are reported below. The adsorption energy (EA) was defined as EA ≡ ΔE = Etotal − Esubstrate − Eadsorbate, where Etotal, Esubstrate, and Eadsorbate are the

Adsorption of iron tetraphenylporphyrin on (111) surfaces of coinage metals: a density functional theory study

• Hao Tang,
• Nathalie Tarrat,
• Véronique Langlais and
• Yongfeng Wang

Beilstein J. Nanotechnol. 2017, 8, 2484–2491, doi:10.3762/bjnano.8.248

• spin switches. Keywords: activation barrier; density functional theory; iron tetraphenylporphyrin; spin switch; spin states; Introduction Porphyrins, phthalocyanines and their transition-metal (TM) complexes are largely investigated in surface science as reported in detail by Gottfried [1]. The

• state clearly confirmed the existence of two stable states, HS and IS. Adsorption configurations and spin states on Au(111) The deckchair form (C2h) molecule adsorbed on Au(111) also presents two magnetic states (HS, S = 2 and IS, S = 1) (Table 2). The most stable adsorption site is hollow-fcc in the HS

Spin-dependent transport and functional design in organic ferromagnetic devices

• Guichao Hu,
• Shijie Xie,
• Chuankui Wang and
• Carsten Timm

Beilstein J. Nanotechnol. 2017, 8, 1919–1931, doi:10.3762/bjnano.8.192

• atoms, which will modify the spin states of both the molecules and the metal atoms close to the interface. Ab initio tools will be useful in determining the details. In spite of this, we hope that the works discussed in this contribution deepen our understanding of the electron transport through OFs

Spin-chemistry concepts for spintronics scientists

• Konstantin L. Ivanov,
• Alexander Wagenpfahl,
• Carsten Deibel and
• Jörg Matysik

Beilstein J. Nanotechnol. 2017, 8, 1427–1445, doi:10.3762/bjnano.8.143

• would be energetically very favorable, and will follow an alternative reaction pathway. Two radicals forming a radical pair can exist in four possible spin states. Namely, these states are a single singlet state (αβ − βα)/√2, also called S (or, sometimes, S0) state, and three triplet states: αα, ββ as

• evenly distributed between the two spin states, S and T0. SCRPs, in contrast to radical pairs with equilibrium populations of the spin states, show a particular intensity pattern in the EPR experiment (Figure 10) [1][3][106][107]. While a thermally relaxed radical pair shows transitions with absorptive

Ultrasmall magnetic field-effect and sign reversal in transistors based on donor/acceptor systems

• Thomas Reichert and
• Tobat P. I. Saragi

Beilstein J. Nanotechnol. 2017, 8, 1104–1114, doi:10.3762/bjnano.8.112

• probability for the formation of bipolaronic species. According to the bipolaron model, two equally charged polarons can only simultaneously occupy a molecular transport site if their spin states are antiparallel [11][37]. For parallel polaron spins, bipolaron formation is energetically forbidden. Thus, the

Tuning the spin coherence time of Cu(II)−(bis)oxamato and Cu(II)−(bis)oxamidato complexes by advanced ESR pulse protocols

• Ruslan Zaripov,
• Evgeniya Vavilova,
• Iskander Khairuzhdinov,
• Kev Salikhov,
• Violeta Voronkova,
• Mohammad A. Abdulmalic,
• Francois E. Meva,
• Saddam Weheabby,
• Tobias Rüffer,
• Bernd Büchner and
• Vladislav Kataev

Beilstein J. Nanotechnol. 2017, 8, 943–955, doi:10.3762/bjnano.8.96

• processing. With these techniques, one can directly measure the electron spin coherence times and, moreover, can manipulate the spin states in order to perform quantum logical operations [12][13][14][15][16][17][18][19][20][21][22][23]. For measurements of the electron spin dephasing time Tm most commonly

Single-molecule magnet behavior in 2,2’-bipyrimidine-bridged dilanthanide complexes

• Wen Yu,
• Frank Schramm,
• Eufemio Moreno Pineda,
• Yanhua Lan,
• Olaf Fuhr,
• Jinjie Chen,
• Hironari Isshiki,
• Wolfgang Wernsdorfer,
• Wulf Wulfhekel and
• Mario Ruben

Beilstein J. Nanotechnol. 2016, 7, 126–137, doi:10.3762/bjnano.7.15

• -rate dependent and is due to a direct relaxation process between the ferromagnetic and antiferromagnetic spin states. The loops also show a small hysteresis at μ0H = 0, which comes from the fact that some of the molecules did not tunnel to the antiferromagnetic ground state, but remain in the

Molecular materials – towards quantum properties

• Mario Ruben

Beilstein J. Nanotechnol. 2015, 6, 1485–1486, doi:10.3762/bjnano.6.153

• trade-off between decoupling of the quantum object for low decoherence and connecting it for the electrical read-out could be achieved [2]. Quantum computing, the manipulation of data encoded in qubits instead of bits of information such as spin states of electrons or of an atomic nucleus, has been a

Hybrid spin-crossover nanostructures

• Carlos M. Quintero,
• Gautier Félix,
• Iurii Suleimanov,
• José Sánchez Costa,
• Gábor Molnár,
• Lionel Salmon,
• William Nicolazzi and
• Azzedine Bousseksou

Beilstein J. Nanotechnol. 2014, 5, 2230–2239, doi:10.3762/bjnano.5.232

• . Furthermore, the spin-state switching behavior was also observed due to plasmonic heating. Such devices that display synergy between plasmon resonance and molecular spin states may be of great interest for implementing detection or self-regulation strategies on-chip for the photothermal effect or, with an

• , well below the thermal spin crossover (Figure 8). These observations in this hybrid device constitute one of the first evidences that electric fields can be effectively employed to address and manipulate spin states in molecular SCO systems on the nanometer scale. Theoretical studies of spin-crossover

UHV deposition and characterization of a mononuclear iron(III) β-diketonate complex on Au(111)

• Irene Cimatti,
• Silviya Ninova,
• Valeria Lanzilotto,
• Luigi Malavolti,
• Luca Rigamonti,
• Brunetto Cortigiani,
• Matteo Mannini,
• Elena Magnano,
• Federica Bondino,
• Federico Totti,
• Andrea Cornia and
• Roberta Sessoli

Beilstein J. Nanotechnol. 2014, 5, 2139–2148, doi:10.3762/bjnano.5.223

• (hydrido)bis(1H-pyrazol-1-yl)borate, bipy = 2,2’-bypiridine and phen = 1,10-phenanthroline. This class of compounds, known as spin crossover (SCO) [30], can be reversibly switched between two distinct spin states, low-spin (LS) and high-spin (HS), by means of a variety of external inputs, such as

The influence of molecular mobility on the properties of networks of gold nanoparticles and organic ligands

• Edwin J. Devid,
• Paulo N. Martinho,
• M. Venkata Kamalakar,
• Úna Prendergast,
• Christian Kübel,
• Tibebe Lemma,
• Jean-François Dayen,
• Tia. E. Keyes,
• Bernard Doudin,
• Mario Ruben and
• Sense Jan van der Molen

Beilstein J. Nanotechnol. 2014, 5, 1664–1674, doi:10.3762/bjnano.5.177

• the physical properties depend strongly on their intrinsic low and high spin states (LS, S = 0 and HS; S = 2). Integrated spin transition (ST) units may be considered as potential electronic components in the construction of switching molecular devices [16][17], a vision for which the control of the

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

• 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

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

• . Depending on the sign of the zero field splitting parameter, D, in 1 at 3 K the iron(III) ions will be in a ground state that could be either |±5/2> or |±1/2>. If the relaxation between the positive and negative spin states becomes slow enough, the relaxation between the different MS states may still be

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

• are almost fully transmitting. For the majority spins, we notice the dzx and dyz orbital nature of wavefunctions on the V adatoms contacting C60 (z chosen perpendicular to the surface). This is in accordance with the Mulliken population analysis of the majority spin states of the V tip and adatoms