Three-gradient regular solution model for simple liquids wetting complex surface topologies

• Sabine Akerboom,
• Marleen Kamperman and
• Frans A. M. Leermakers

Beilstein J. Nanotechnol. 2016, 7, 1377–1396, doi:10.3762/bjnano.7.129

• -field approximation is now applied along lattice layers. The angular brackets in the last term indicate that in the interaction term “curvature” information is included, which is needed to evaluate the number of liquid–vacancy contacts in the presence of density gradients. In continuous language, we

• water. All these differences with respect to our experimental system are accepted as we search only for scenarios. For ease of reference we may call the liquid-rich phase “water” and the vacancy-rich phase “vapour”. Droplet on an unstructured solid Still using the one-gradient approach, it is possible

Photocurrent generation in carbon nanotube/cubic-phase HfO₂ nanoparticle hybrid nanocomposites

• Protima Rauwel,
• Augustinas Galeckas,
• Martin Salumaa,
• Frédérique Ducroquet and
• Erwan Rauwel

Beilstein J. Nanotechnol. 2016, 7, 1075–1085, doi:10.3762/bjnano.7.101

• respect that theoretical calculations of the electronic properties of oxygen vacancies in monoclinic HfO2 [45] predict single- and double-ionized vacancy states at 4.7 eV and 4.9 eV above the valence band, which appear very close to the experimentally observed absorption thresholds in Figure 2b. The

Plasticity-mediated collapse and recrystallization in hollow copper nanowires: a molecular dynamics simulation

• Amlan Dutta,
• Arup Kumar Raychaudhuri and
• Tanusri Saha-Dasgupta

Beilstein J. Nanotechnol. 2016, 7, 228–235, doi:10.3762/bjnano.7.21

• , thereby discarding the proposed mechanism of a slow diffusive route of vacancy migration. On the other hand, the collapse is found to proceed through creation of disordered atoms and plastic slips. Upon collapse, the hollow nanowire becomes partially amorphous, which heals through the recrystallization of

• in the present study, e.g., stacking fault energy, vacancy formation energy, elastic constants and melting point. The hollow wire is first optimized to a minimum-energy structure and then exposed to a constant temperature maintained by means of the Nosé–Hoover thermostat [20][21]. The simulation cell

• (shown as red atoms in Figure 1). This firmly establishes that instead of the conventional notion of slow and diffusive mode of collapse by vacancy migration, the collapse happens through a plasticity mediated mechanism involving the rapid drift of disordered atoms and creation of stacking faults on

Nitrogen-doped graphene films from chemical vapor deposition of pyridine: influence of process parameters on the electrical and optical properties

• Andrea Capasso,
• Theodoros Dikonimos,
• Francesca Sarto,
• Alessio Tamburrano,
• Giovanni De Bellis,
• Maria Sabrina Sarto,
• Giuliana Faggio,
• Angela Malara,
• Giacomo Messina and
• Nicola Lisi

Beilstein J. Nanotechnol. 2015, 6, 2028–2038, doi:10.3762/bjnano.6.206

• ’ intensity ratio can be used experimentally to get information about the nature of defects in graphene [42]. The ID/ID’ ratio is found to be maximal (about 13) for defects associated with sp3 hybridization. It decreases for vacancy-like defects (about 7), and reaches a minimum for boundary-like defects

A facile method for the preparation of bifunctional Mn:ZnS/ZnS/Fe₃O₄ magnetic and fluorescent nanocrystals

• Houcine Labiadh,
• Tahar Ben Chaabane,
• Romain Sibille,
• Lavinia Balan and
• Raphaël Schneider

Beilstein J. Nanotechnol. 2015, 6, 1743–1751, doi:10.3762/bjnano.6.178

• dominant one at approximately 584 nm (visible, orange wavelength region). The first emission is associated with transitions involving vacancy states of the ZnS host material [24][30], while the second one originates from the Mn2+ dopant, which is excited via energy transfer of the ZnS host followed by the

Possibilities and limitations of advanced transmission electron microscopy for carbon-based nanomaterials

• Xiaoxing Ke,
• Carla Bittencourt and
• Gustaaf Van Tendeloo

Beilstein J. Nanotechnol. 2015, 6, 1541–1557, doi:10.3762/bjnano.6.158

• al. commented that extended holes (rather than a knock-on vacancy) grow over a wide range from 20 to 100 keV, or even below 20 keV. A mechanism of beam-induced etching with residual water or oxygen in the system is therefore suggested [40]. The strong anisotropic tubular structure of CNTs leads to an

• analyzing most carbon-based nanostructures. Great care must be taken in investigating extensive defects such as a graphene edge, where a lower voltage may not necessarily mean the better solution, as beam-induced etching will occur [40]. Following the knock-out of carbon atoms, vacancy formation and the

Enhanced fullerene–Au(111) coupling in (2√3 × 2√3)R30° superstructures with intermolecular interactions

• Michael Paßens,
• Rainer Waser and
• Silvia Karthäuser

Beilstein J. Nanotechnol. 2015, 6, 1421–1431, doi:10.3762/bjnano.6.147

• of importance for the activation of a Au vacancy forming process and thus, one criterion for the selection of the respective superstructure. However, here it is depicted that a vacancy–adatom pair can be formed even at room temperature. This latter process results in C60 molecules that appear

• interactions, likely mediated by Au adatoms. Thus, vacancy–adatom pairs forming at room temperature directly affect the resulting C60 superstructure. Differential conductivity spectra reveal a lifting of the degeneracy of the LUMO and LUMO+1 orbitals in the uniform (2√3 x 2√3)R30° superstructure and in

• addition, hybrid fullerene–Au(111) surface states suggest partly covalent interactions. Keywords: adatom–vacancy mechanism; differential conductance; fullerene; Ising model; scanning tunnelling microscopy; Introduction Monolayers of close-packed fullerenes on metal surfaces belong to one of the most

The Kirkendall effect and nanoscience: hollow nanospheres and nanotubes

• Abdel-Aziz El Mel,
• Ryusuke Nakamura and
• Carla Bittencourt

Beilstein J. Nanotechnol. 2015, 6, 1348–1361, doi:10.3762/bjnano.6.139

• as the Kirkendall effect, explaining the interdiffusion between copper and zinc in a copper/brass system [3][4]. The experimental data reported by Kirkendall supported the theory that atomic interdiffusion at the interface of two metals occurs through a vacancy exchange mechanism (Figure 1c). Despite

• multiple supersaturated vacancy clouds all over the metal/metal oxide interface along the wire axis which, in a further stage, condense and form multiple separated small voids within the metal core (Figure 9b,c) [63]. The coalescence of voids is the final mechanism occurring during the synthesis, which

• vacancy diffusion length, the authors found that the vacancies were able to diffuse and agglomerate along the Ni/NiO interface (Figure 12a,b). As a consequence, multiple voids form along the Ni/NiO interface, which results in a further stage in the formation of nanotubes with uniform wall thickness. When

High photocatalytic activity of V-doped SrTiO₃ porous nanofibers produced from a combined electrospinning and thermal diffusion process

• Panpan Jing,
• Wei Lan,
• Qing Su and
• Erqing Xie

Beilstein J. Nanotechnol. 2015, 6, 1281–1286, doi:10.3762/bjnano.6.132

• above room temperature in air, generally, the oxygen vacancy is one of the most important defects that can be easily introduced [31]. The crystal cell is then distorted and the cell volume or lattice constant is reduced. However, if a few Ti4+ ions are substituted by V5+ ions, some oxygen vacancies will

Multiscale modeling of lithium ion batteries: thermal aspects

• Arnulf Latz and
• Jochen Zausch

Beilstein J. Nanotechnol. 2015, 6, 987–1007, doi:10.3762/bjnano.6.102

• energy barriers caused by the local environment of the Li ions. They may depend in solids on vacancy distributions as well as on the local lithium-ion concentration itself [9][11][12][13]. The diffusion coefficients for liquid electrolytes might more easily obtained from molecular dynamics (MD

In situ scanning tunneling microscopy study of Ca-modified rutile TiO₂(110) in bulk water

• Giulia Serrano,
• Beatrice Bonanni,
• Tomasz Kosmala,
• Marco Di Giovannantonio,
• Ulrike Diebold,
• Klaus Wandelt and
• Claudio Goletti

Beilstein J. Nanotechnol. 2015, 6, 438–443, doi:10.3762/bjnano.6.44

• for adsorption [6]. Interestingly, San Miguel et al. [6] report that from increasing the surface coverage of the surface as well as reducing the proximity to an oxygen vacancy, a significant reduction of the adsorption energy for Ca results. This means that calcium dissolution from the TiO2 surface

Nanoporous Ge thin film production combining Ge sputtering and dopant implantation

• Jacques Perrin Toinin,
• Alain Portavoce,
• Khalid Hoummada,
• Michaël Texier,
• Maxime Bertoglio,
• Sandrine Bernardini,
• Marco Abbarchi and
• Lee Chow

Beilstein J. Nanotechnol. 2015, 6, 336–342, doi:10.3762/bjnano.6.32

• different nature in the material (vacancy, dislocation, amorphization, etc.). High-dose implantations in Ge (>1015 atoms/cm2) have been reported to induce the formation of nanoporous structures [16][17][18][19][20][21][22][23][24][25]. Thus, ion implantation may be a simple way to produce a nanoporous

• 180 keV, and (iii) the last set of samples were co-implanted with both Se and Te atoms under the same conditions as previously mentioned. Figure 1 shows the predicted dopant and vacancy concentration profiles induced by implantation using the Stopping and Range of Ions in Matter (SRIM) software. This

• system is fully miscible, corresponding to an ideal solution [31]). Usually, a damage energy higher than 5 eV/atoms1 corresponding to a vacancy concentration of ≈1.7 × 1022 vac/cm3 leads to Ge amorphization [32]. Thus, the SRIM calculations predict the formation of an amorphous Ge layer from the surface

X-ray photoelectron spectroscopy of graphitic carbon nanomaterials doped with heteroatoms

• Toma Susi,
• Thomas Pichler and
• Paola Ayala

Beilstein J. Nanotechnol. 2015, 6, 177–192, doi:10.3762/bjnano.6.17

• vacancy, and bonded to two carbon atoms [161] (structures 2 and 3, respectively, in Figure 3d). However, occasionally values as low as 397.9 eV [120] and as high as 399.8 eV [121] have been thus assigned. Although this is rarely mentioned, “pyridinic” can implicitly refer to three N atoms surrounding a

• vacancy (3NV, structure 4 in Figure 3d), or possibly even four N around a divacancy [162]. This is because the formation energy of a single pyridinic vacancy (1NV, structure 3 in Figure 3d) is very high, especially in graphene [163]. While many studies do not find any corresponding local structures in

• peak at 401.3 eV was assigned to graphitic nitrogen, and another at 398.4 eV to pyridinic N. (d) Some proposed possible configurations of graphene nitrogen impurities: (1) graphitic (substitutional) N; three varieties of pyridinic bonding: (2) edge pyridinic N, (3) single N pyridinic vacancy (1NV), and

Materials and characterization techniques for high-temperature polymer electrolyte membrane fuel cells

• Roswitha Zeis

Beilstein J. Nanotechnol. 2015, 6, 68–83, doi:10.3762/bjnano.6.8

• the interatomic Pt–Pt distance [43]. Other researchers have suggested that the alloy layer beneath the platinum skin increases the d-band vacancy of the platinum itself improving, therefore, the oxygen reduction reaction [20]. A great deal of research on this subject was carried out from 1970’s until

Morphology, structural properties and reducibility of size-selected CeO_2−x nanoparticle films

• Maria Chiara Spadaro,
• Sergio D’Addato,
• Gabriele Gasperi,
• Francesco Benedetti,
• Paola Luches,
• Vincenzo Grillo,
• Giovanni Bertoni and
• Sergio Valeri

Beilstein J. Nanotechnol. 2015, 6, 60–67, doi:10.3762/bjnano.6.7

• the surface to volume ratio and to the oxygen vacancy energy formation [27]. After a thermal treatment at 1020 K, these differences in the Ce3+ component intensities are less significant; in agreement with the results reported in [27], the oxygen vacancy formation energy is related with NPs size, in

Patterning a hydrogen-bonded molecular monolayer with a hand-controlled scanning probe microscope

• Matthew F. B. Green,
• Taner Esat,
• Christian Wagner,
• Philipp Leinen,
• Alexander Grötsch,
• F. Stefan Tautz and
• Ruslan Temirov

Beilstein J. Nanotechnol. 2014, 5, 1926–1932, doi:10.3762/bjnano.5.203

• shows, manual manipulation can also be used to “correct” errors by filling a created vacancy with a molecule that has been extracted from a different location. Conclusion In summary, HCM allows for the straightforward manipulation of single molecules of large organic adsorbates in bound assemblies. The

• consisting of 47 vacancies that were created by removing individual PTCDA molecules from the PTCDA/Ag(111) monolayer. The sequence of intermediate steps recorded during writing can be downloaded from the supplement. The three insets show the “repair” of a vacancy created by mistake. The black arrow marks the

• position of the error vacancy. The white arrow marks the position of the molecule at the edge of the molecular monolayer island that was used to fill the error vacancy. The molecule from the edge was removed by using the same manipulation protocol as for all other vacancies and was then placed into the

Synthesis of Pt nanoparticles and their burrowing into Si due to synergistic effects of ion beam energy losses

• Pravin Kumar,
• Udai Bhan Singh,
• Kedar Mal,
• Sunil Ojha,
• Indra Sulania,
• Dinakar Kanjilal,
• Dinesh Singh and
• Vidya Nand Singh

Beilstein J. Nanotechnol. 2014, 5, 1864–1872, doi:10.3762/bjnano.5.197

• and target atoms can give rise to an enhanced diffusion of Pt via a Frank–Turnbull mechanism [42], which requires a relatively low processing temperature. In Frank–Turnbull-type diffusion, impurity atoms/clusters (Pt in this case) move from the interstitial sites to the vacancies. The vacancy

• production in the materials during ion irradiation/implantation is linearly proportional to the ion fluence [43]. Therefore, enhanced diffusion of Pt via vacancy production by the ion irradiation at high fluence is quite possible. Furthermore, the silicon vacancy profile (TRIM calculation/simulation; shown

• , silicon vacancy profile matches well with the Pt NP distribution underneath the surface. Therefore, radiation enhanced diffusion, in particular a Frank–Turnbull-type mechanism, is likely responsible for the large diffusion (≈240 nm deep) of Pt NPs into the silicon. Electronic and nuclear stopping vs ion

Carbon-based smart nanomaterials in biomedicine and neuroengineering

• Antonina M. Monaco and
• Michele Giugliano

Beilstein J. Nanotechnol. 2014, 5, 1849–1863, doi:10.3762/bjnano.5.196

• fluorescence over a broad emission band in the visible region [17] of the spectrum. One of the most common and studied defects in diamond lattice is the nitrogen-vacancy centre (NV centre) [18], formed by a lattice vacancy and an adjacent nitrogen atom in the NDs. The importance of these NV centres lies in

Effects of palladium on the optical and hydrogen sensing characteristics of Pd-doped ZnO nanoparticles

• Anh-Thu Thi Do,
• Hong Thai Giang,
• Thu Thi Do,
• Ngan Quang Pham and
• Giang Truong Ho

Beilstein J. Nanotechnol. 2014, 5, 1261–1267, doi:10.3762/bjnano.5.140

• . The origins of this visible emission have been the subject of a long-standing controversy. It has been attributed to the transition between the electron near the conduction band and the deeply trapped hole, which is an oxygen/zinc vacancy containing no electrons [19][20]. It is also attributed to the

Fringe structures and tunable bandgap width of 2D boron nitride nanosheets

• Peter Feng,
• Muhammad Sajjad,
• Eric Yiming Li,
• Hongxin Zhang,
• Jin Chu,
• Ali Aldalbahi and
• Gerardo Morell

Beilstein J. Nanotechnol. 2014, 5, 1186–1192, doi:10.3762/bjnano.5.130

• beam after formation of the first hole or potentially at the first vacancy through the entire sheet. Figure 5b shows the edge of the atomic thin BNNS. Obviously, the vacancy defect “holes” in the edge area was caused by TEM electron beam. In order to avoid the problems above, super-thin BNNSs are

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

• CdSe to TiO2 via oxygen vacancy states mediated by N-doping [39][40]. There are also a large number of heterostructures in literature consisting of quantum dots and transition metal oxides, for instance, CdS/CdSe co-sensitized TiO2 [41], CdTe or CdTe/CdSe quantum dots on TiO2 nanotube arrays [42][43

Encapsulation of nanoparticles into single-crystal ZnO nanorods and microrods

• Jinzhang Liu,
• Marco Notarianni,
• Llew Rintoul and
• Nunzio Motta

Beilstein J. Nanotechnol. 2014, 5, 485–493, doi:10.3762/bjnano.5.56

• . Thus the options for lasing wavelength and resonant mode orders are limited. There is a large variety of nanoparticles that have various luminescent properties and potential applications. Luminescent nanoparticles including semiconductor quantum dots, nanodiamonds (NDs) with nitrogen-vacancy (NV

Nanoscale patterning of a self-assembled monolayer by modification of the molecule–substrate bond

• Cai Shen and
• Manfred Buck

Beilstein J. Nanotechnol. 2014, 5, 258–267, doi:10.3762/bjnano.5.28

• Figure 2a. Due to the thermal treatment of the BP2 layer the smaller terraces are free of vacancy islands (VIs) and those present on more extended terraces are significantly bigger and less dense compared to samples prepared at room temperature. While Ostwald ripening accounts to some extent for this

• vacancy island and step, respectively. (c) In situ electrochemical STM image of the same area after Cu-UPD of 30 min at 0.275 V vs Cu2+/Cu. Height scales in the line profiles are normalised to the Au step height of 2.5 Å. All scale bars 50 nm. Temporal evolution of Cu-UPD. (a) Large scale ambient STM

En route to controlled catalytic CVD synthesis of densely packed and vertically aligned nitrogen-doped carbon nanotube arrays

• Slawomir Boncel,
• Sebastian W. Pattinson,
• Valérie Geiser,
• Milo S. P. Shaffer and
• Krzysztof K. K. Koziol

Beilstein J. Nanotechnol. 2014, 5, 219–233, doi:10.3762/bjnano.5.24

• panel). Examples of how nitrogen atoms can be incorporated into the graphene layer: (1) and (3) deformational substitutions; (2) and (4) deformational substitutions with a vacancy; (6) “nitrogen gap” (three ‘pyridinic’-like nitrogen atoms, that all lead to a higher degree of freedom of the lattice); (5

Core level binding energies of functionalized and defective graphene

• Toma Susi,
• Markus Kaukonen,
• Paula Havu,
• Mathias P. Ljungberg,
• Paola Ayala and
• Esko I. Kauppinen

Beilstein J. Nanotechnol. 2014, 5, 121–132, doi:10.3762/bjnano.5.12

• . Furthermore, we simulated the simplest atomic defects, namely single and double vacancies and the Stone–Thrower–Wales defect. Finally, we studied modifications of a reactive single vacancy with O and H functionalities, and compared the calculated values to data found in the literature. Keywords: core level

• (such as the 555-777 and the 5555-6-7777 double vacancy defects [9]) have also been seen, but are likely to be beam-induced. In any case, locally they do not present very different bonding environments, and thus their XPS signatures are unlikely to differ significantly from the simpler cases. The single

• vacancy is different from the DV (called V2(5-8-5) by Banhart et al. [9]) and the STW (SW(555-777) [9]) as by necessity it presents dangling bonds. The removal of a single carbon atom from a graphene lattice leaves the three neighboring atoms with a single dangling bond each, which can be called an