Spectroscopic mapping and selective electronic tuning of molecular orbitals in phosphorescent organometallic complexes – a new strategy for OLED materials

• Pascal R. Ewen,
• Jan Sanning,
• Tobias Koch,
• Nikos L. Doltsinis,
• Cristian A. Strassert and
• Daniel Wegner

Beilstein J. Nanotechnol. 2014, 5, 2248–2258, doi:10.3762/bjnano.5.234

• between the Pt atom and the AL. This may occur when a molecule diffuses to an elbow site of the Au(111) herringbone reconstruction or a monatomic step edge, where the Au atoms have a lower coordination and hence interact stronger with adsorbates. At higher coverages, diffusion (and thus dissociation) is

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

• applications in the field of switchable materials has recently attracted great attention mainly due to the development of hybrid nanoparticle molecules (HNMs) [18] and hybrid nanoparticle-coordination network structures (HNCNSs) [19]. Here, some remarkable examples of sophisticated structures involving SCO

• different shell materials. Although they observed a very interesting effect of the shell thickness on the SCO properties, their study did not aim for development of multifunctional materials. Titos-Padilla et al. [21] reported a core–shell nanocomposite with a SCO core synthetized from the coordination

• from magnetic studies. Consequently, the authors affirm that the grafting process did not significantly affect either the morphology or the magnetic properties of the NPs. In this system, the luminescent signal from the dansyl is quenched by the Fe(II) low-spin state (LS) centers of the coordination

In situ metalation of free base phthalocyanine covalently bonded to silicon surfaces

• Fabio Lupo,
• Cristina Tudisco,
• Federico Bertani,
• Enrico Dalcanale and
• Guglielmo G. Condorelli

Beilstein J. Nanotechnol. 2014, 5, 2222–2229, doi:10.3762/bjnano.5.231

• nitrogen atoms decreases compared to the low B.E. component at 398.8 eV since the metal coordination is associated to the deprotonation of pyrrolic nitrogen atoms to form N–Co [36]. In particular, for PSi-Co-Pc, for which the metalation efficiency is higher than that of Si-Co-Pc, the 400.4 eV signal

Influence of stabilising agents and pH on the size of SnO₂ nanoparticles

• Olga Rac,
• Patrycja Suchorska-Woźniak,
• Marta Fiedot and
• Helena Teterycz

Beilstein J. Nanotechnol. 2014, 5, 2192–2201, doi:10.3762/bjnano.5.228

• polymer which is also highly soluble in water. PVP forms complexes with various compounds and particularly with H-donors, such as carboxylic acids [28]. It is characterised by its high affinity to many chemicals and forms coordination compounds with them due to its strong polar group (vinyl ring) [29]. A

• coordination complex is formed with Sn4+ ions. Then, upon addition of hydroxide ions into the solution containing PVP and SnCl4, two processes occur. The complex is decomposed and tin dioxide nanoparticles are precipitated. According to the literature, the durability of the complex is high. For this reason

• and a coordination complex of PVP with tin ions is formed. Under the influence of the precipitation agent (ammonium hydroxide), the PVP coordination complex with Sn4+ ions is decomposed and the tin dioxide nanoparticles are precipitated. Since the durability of the complex is high, the crystallisation

Two-dimensional and tubular structures of misfit compounds: Structural and electronic properties

• Tommy Lorenz,
• Jan-Ole Joswig and
• Gotthard Seifert

Beilstein J. Nanotechnol. 2014, 5, 2171–2178, doi:10.3762/bjnano.5.226

• (Figure 2a), the TMX2 layers have a sandwich structure, where a sheet of (transition) metal atoms is sandwiched by two layers of chalcogenide atoms (Figure 2b,c). The transition metal atoms can assemble in a trigonal prismatic or octahedral coordination in the TMX2 layer (Figure 2d,e). The TMX2 labeling

• in structure, and individual coordination in the TMX2 layer, but also by the ratio between the two subsystems, MX and TMX2. Planar structures We will now focus on a discussion of crystallographic data obtained from different planar misfit compounds. In most cases, the angle between the in-plane

• occur regularly in both directions as a result of right-angled in-plane lattice vectors. Most of the systems with NbX2 or TaX2 sublayers in a trigonal prismatic coordination have α angles of nearly 90°. There are, however, misfit compounds with different vectors and α or β angles deviating from 90

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

• ultra-high vacuum (UHV) characterization. In Fe(dpm)3 the three dipivaloylmethanide ligands chelate a high-spin (HS) Fe3+ ion, producing a distorted octahedral coordination environment. Fe(dpm)3 is of specific importance because in a previous study it was suggested as a possible contaminant in thin

• identified at the UPS level. More information on the coordination environment of the iron ion could be extracted from the frontier molecular orbitals which are also expected to bear the fingerprint of any possible molecule–substrate interaction. However, at low molecular coverage, the UPS spectra are

• decomposition. The TDOS and PDOS for the two fragments were also computed and compared to the ones of pristine Fe(dpm)3 in Figure 3. The largest differences are expected in the valence band region involving the coordination site (i.e., molecules Fermi region). Unfortunately, as mentioned above, these features

Towards bottom-up nanopatterning of Prussian blue analogues

• Virgile Trannoy,
• Marco Faustini,
• David Grosso,
• Sandra Mazerat,
• François Brisset,
• Alexandre Dazzi and
• Anne Bleuzen

Beilstein J. Nanotechnol. 2014, 5, 1933–1943, doi:10.3762/bjnano.5.204

• to sol–gel chemistry combined with organic templating agents. Coordination chemistry allowing for the controlled assembly of a large variety of transition metal building units is preferred to build the functional compound. Prussian blue analogs (PBAs) are interesting for the design of bistable

• diamagnetic state into a ferrimagnetic state with a long life time. This photomagnetic effect is interesting for high-density storage since the property of bistability is intrinsically molecular and therefore persists up to molecular scale [5][6][7][8]. These coordination polymers are obtained by a reaction

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

• σ-donor/π-acceptor ligands exhibiting an octahedral coordination environment with a coordination number of six for transition metals [14]. Moreover, in the case of iron(II) ions, the BPP-ligands adjust the ligand field strength to access the so-called ST or spin crossover (SCO) regime [15], in which

• create nanoparticle-network candidates for further chemical functionalization or reactivity. This sets the stage for the attractive possibility of a coordination with Fe(II) metal ions, thereby introducing switchable spin transition units into the network. Characterization of Au-NP–S-BPP arrays and

Synthesis, characterization, and growth simulations of Cu–Pt bimetallic nanoclusters

• Subarna Khanal,
• Ana Spitale,
• Nabraj Bhattarai,
• Daniel Bahena,
• J. Jesus Velazquez-Salazar,
• Sergio Mejía-Rosales,
• Marcelo M. Mariscal and
• Miguel José-Yacaman

Beilstein J. Nanotechnol. 2014, 5, 1371–1379, doi:10.3762/bjnano.5.150

• order of the metal atoms increases, since atoms inside the NP (higher coordination number) are not expected to interact with the solvent as much as the atoms in the surface (lower coordination). Following the experimental evidence, fcc structures were selected as Cu seeds for Pt growing. In particular

An insight into the mechanism of charge-transfer of hybrid polymer:ternary/quaternary chalcopyrite colloidal nanocrystals

• Parul Chawla,
• Son Singh and
• Shailesh Narain Sharma

Beilstein J. Nanotechnol. 2014, 5, 1235–1244, doi:10.3762/bjnano.5.137

• atoms in a tetrahedral fashion and, in turn, the Se atom is tetrahedrally coordinated to two Cu atoms and two In and Ga atoms. This tetrahedral coordination refers to the covalent bonding between group I, III and VI elements, which results in a sp3 hybridization. However, along with the covalent nature

Characterization and photocatalytic study of tantalum oxide nanoparticles prepared by the hydrolysis of tantalum oxo-ethoxide Ta₈(μ₃-O)₂(μ-O)₈(μ-OEt)₆(OEt)₁₄

• Subia Ambreen,
• N D Pandey,
• Peter Mayer and
• Ashutosh Pandey

Beilstein J. Nanotechnol. 2014, 5, 1082–1090, doi:10.3762/bjnano.5.121

• [11], tin(IV) [12], and uranium(V) [12]. Condensation can also occur even before hydrolysis via ether elimination between alkoxy groups leading to the formation of oxo bridges. The smaller size of μ-oxo ligands coupled with the tendency of metal centers for coordination expansion, favors the

Functionalized nanostructures for enhanced photocatalytic performance under solar light

• Liejin Guo,
• Dengwei Jing,
• Maochang Liu,
• Yubin Chen,
• Shaohua Shen,
• Jinwen Shi and
• Kai Zhang

Beilstein J. Nanotechnol. 2014, 5, 994–1004, doi:10.3762/bjnano.5.113

• hydrogen production. These factors are significantly beneficial for their further application in the field of solar energy conversion. Crystal facets engineering As we know, the surface of a given semiconductor nanocrystal usually consists of certain crystal facets that occupy specific coordination numbers

Growth and characterization of CNT–TiO₂ heterostructures

• Yucheng Zhang,
• Ivo Utke,
• Johann Michler,
• Gabriele Ilari,
• Marta D. Rossell and
• Rolf Erni

Beilstein J. Nanotechnol. 2014, 5, 946–955, doi:10.3762/bjnano.5.108

• example of ELNES at the N_K edge of N2 is shown in Figure 4d. Within a certain approximation, the observed details represent a symmetry-projected density of unoccupied states above the Fermi level [50]. Hence, ELNES is very sensitive to the local atomic coordination and can be used to probe atomic bonding

Classical molecular dynamics investigations of biphenyl-based carbon nanomembranes

• Andreas Mrugalla and
• Jürgen Schnack

Beilstein J. Nanotechnol. 2014, 5, 865–871, doi:10.3762/bjnano.5.98

• the minimum shifts to larger distances with coordination. On the r.h.s. of Figure 1 a major ingredient to the three-body term is shown that regulates the bonding angles. As one can see, a single carbon with two neighbors leads to a linear configuration, with three neighbors a 120°-configuration is

• ? Pictorial representation of the major ingredients of the carbon–carbon potential in Equation 1, compare also [9]. L.h.s.: radial dependence of the two-body potential for various coordination numbers. R.h.s.: coordination number dependence of angular-dependent part of the three-body potential. Sketch of the

Carbon dioxide hydrogenation to aromatic hydrocarbons by using an iron/iron oxide nanocatalyst

• Hongwang Wang,
• Jim Hodgson,
• Tej B. Shrestha,
• Prem S. Thapa,
• David Moore,
• Xiaorong Wu,
• Myles Ikenberry,
• Deryl L. Troyer,
• Donghai Wang,
• Keith L. Hohn and
• Stefan H. Bossmann

Beilstein J. Nanotechnol. 2014, 5, 760–769, doi:10.3762/bjnano.5.88

• grows along the (111) and (001) planes, while (110) planes are less abundant [61]. The (001) plane can be viewed as alternating sequence of one layer with tetrahedrally coordinated Fe cations and a second layer with octahedrally coordinated Fe cations. Both coordination environments of Fe cations have

Artificial sunlight and ultraviolet light induced photo-epoxidation of propylene over V-Ti/MCM-41 photocatalyst

• Van-Huy Nguyen,
• Shawn D. Lin,
• Jeffrey Chi-Sheng Wu and
• Hsunling Bai

Beilstein J. Nanotechnol. 2014, 5, 566–576, doi:10.3762/bjnano.5.67

• distinctive feature of MCM-41. The pore diameters of catalyst estimated from TEM was approximately 3 nm. We previously proposed that the titanium in V-Ti/MCM-41 should be Ti4+ with a tetrahedral coordination [17]. The K-edge XANES of vanadium (Figure 4) suggests its oxidation state to be V5+. A possible local

Mesoporous cerium oxide nanospheres for the visible-light driven photocatalytic degradation of dyes

• Subas K. Muduli,
• Songling Wang,
• Shi Chen,
• Chin Fan Ng,
• Cheng Hon Alfred Huan,
• Tze Chien Sum and
• Han Sen Soo

Beilstein J. Nanotechnol. 2014, 5, 517–523, doi:10.3762/bjnano.5.60

• sodium terephthalate as a fluorescence probe [34]. Over the course of 6 h, the fluorescence intensity due to formation of 2-hydroxyterephthalate grew [35], with a blue shift possibly due to coordination to the mesoporous cerium oxide nanoparticles (Figure 5b). These results indicate that the

Preparation of poly(N-vinylpyrrolidone)-stabilized ZnO colloid nanoparticles

• Tatyana Gutul,
• Emil Rusu,
• Nadejda Condur,
• Veaceslav Ursaki,
• Evgenii Goncearenco and
• Paulina Vlazan

Beilstein J. Nanotechnol. 2014, 5, 402–406, doi:10.3762/bjnano.5.47

• occurrence of covalent bonds of PVP with ZnO nanoparticles. Thus, our FTIR studies show that chemical reaction occur between the zinc oxide nanoparticles and polymeric stabilizer, by coordination of the zinc oxide particles with the nitrogen and oxygen atoms in PVP, as evidenced in [24]. Conclusion The usage

One pot synthesis of silver nanoparticles using a cyclodextrin containing polymer as reductant and stabilizer

• Arkadius Maciollek and
• Helmut Ritter

Beilstein J. Nanotechnol. 2014, 5, 380–385, doi:10.3762/bjnano.5.44

• immobilization of polymer 1 on the metal nanoparticle 2 surface due to coordination of silver with the nitrogen atoms of the NIPAM residue respectively hydroxy group of the CD function in 1 [25]. This adsorption suppresses the volume phase transition at higher temperatures [15]. Furthermore the thermoresponsive

Tensile properties of a boron/nitrogen-doped carbon nanotube–graphene hybrid structure

• Kang Xia,
• Haifei Zhan,
• Ye Wei and
• Yuantong Gu

Beilstein J. Nanotechnol. 2014, 5, 329–336, doi:10.3762/bjnano.5.37

• energy and elastic properties of graphene and CNT well [24]. Basically, the REBO potential is given as Here, the first term represents the interaction between i and j atoms, which strongly depends on the coordination. The second term accounts for a longer-ranged interaction that is depicted by a Lennard

Confinement dependence of electro-catalysts for hydrogen evolution from water splitting

• Mikaela Lindgren and
• Itai Panas

Beilstein J. Nanotechnol. 2014, 5, 195–201, doi:10.3762/bjnano.5.21

• Equation 6. (c) The product in Equation 6 is displayed, including MX coordination to the additional oxygen ion replacing the hydride ion and the released grain boundary H2. (d) Hydride-proton recombination energies for H2 release into said interface (dashed black line at 1.1 eV), enthalpy change for H2

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

• Mössbauer spectroscopy in combination with susceptibility measurements it was possible to identify the supertransferred hyperfine field through the oxygen bridges between DyIII and FeIII in a {Fe4Dy2} coordination cluster. The presence of the dysprosium ions provides enough magnetic anisotropy to “block

• hydrogen bond from a (μ3-OH) ligand. The coordination is completed by two azido anions coordinated to the outer iron atoms (Fe(2) and Fe(4)). All four Fe ions are six-coordinate with distorted octahedral geometries, while the DyIII ions are eight-coordinate with coordination polyhedra that may best be

• other relevant model compounds [16][17][18]. The presence of two doublets with different quadrupole splittings (ΔEQ) indicates two Fe sites with different coordination spheres, in agreement with both the molecular structure and bond length distortion (BLD) calculations: Fe(1) and Fe(3) = 3.95 and 3.82

Large-scale atomistic and quantum-mechanical simulations of a Nafion membrane: Morphology, proton solvation and charge transport

• Pavel V. Komarov,
• Pavel G. Khalatur and
• Alexei R. Khokhlov

Beilstein J. Nanotechnol. 2013, 4, 567–587, doi:10.3762/bjnano.4.65

• proton dissociation [57]. At the higher hydration level, λ = 10, practically all protons are dissociated and this "valence" peak is not visible. The main peak in gOH(r) is associated with the first coordination shell formed by water molecules and positively charged ions around the SO3 groups, giving an

• around 2.5 Å, which is associated with the formation of hydrated proton complexes. The remarkable intensity of this peak is an indication that water molecules are considerably localized near these complexes. The area under the first peak corresponds to a coordination number of about 3. The differences in

• gOO(r) between the systems at λ = 5 and 10 are comparatively minor: no significant difference on the peak positions of the PCFs occurs. Nevertheless, the second and third coordination spheres become more pronounced when λ is increased. Proton solvation in hydrophilic channel In simulating the model of

Novel composite Zr/PBI-O-PhT membranes for HT-PEFC applications

• Mikhail S. Kondratenko,
• Igor I. Ponomarev,
• Marat O. Gallyamov,
• Dmitry Y. Razorenov,
• Yulia A. Volkova,
• Elena P. Kharitonova and
• Alexei R. Khokhlov

Beilstein J. Nanotechnol. 2013, 4, 481–492, doi:10.3762/bjnano.4.57

• design of composite membranes based on PBI. We propose adding a rather small number of zirconium atoms into PBI matrices by means of Zr precursors (zirconium tetraacetate (Zr(OAc)4) or zirconium acetylacetonate (Zr(acac)4)). Zirconium atoms, which have a valence of four, exhibit coordination numbers of

• up to nine and may form crosslinks between PBI chains. In this way, they can improve the chemical and thermal stability as well as the mechanical strength of a membrane. At the same time, zirconium is able to form acidic phosphates with intrinsic proton conductivity, and acts as a coordination centre

• , 1246 cm−1, and an appearance of several new strong broad peaks at 1561, 1452, 617, 473 cm−1, which can be attributed to the formation of both chemical and coordination bonds of zirconium with BI. According to this data one can conclude that the PBI-O-PhT macromolecules inside the membranes, which have

Synthesis and thermoelectric properties of Re₃As_6.6In_0.4 with Ir₃Ge₇ crystal structure

• Valeriy Y. Verchenko,
• Anton S. Vasiliev,
• Alexander A. Tsirlin,
• Vladimir A. Kulbachinskii,
• Vladimir G. Kytin and
• Andrei V. Shevelkov

Beilstein J. Nanotechnol. 2013, 4, 446–452, doi:10.3762/bjnano.4.52

• 3D networks in accordance with the body-centering and, thus, build up the entire crystal structure. The formation of the solid solution may be associated with a chemical substitution on different crystallographic sites. There are two sites forming the coordination polyhedra of E atoms in the Ir3Ge7

• calculated from least-squares fits of the powder data. Polyhedral view of the Re3As7−xInx crystal structure. Re is shown as black spheres inside the polyhedra, E1: white spheres, and As2: gray spheres at the vertices. Coordination polyhedra of E1 (left) and As2 (right) sites in the crystal structure of