Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge

• Dick Hartmann Douma,
• Lodvert Tchibota Poaty,
• Alessio Lamperti,
• Stéphane Kenmoe,
• Abdulrafiu Tunde Raji,
• Alberto Debernardi and
• Bernard M’Passi-Mabiala

Beilstein J. Nanotechnol. 2022, 13, 975–985, doi:10.3762/bjnano.13.85

• which is being currently employed in ultra-scaled electronics for its high dielectric constant [24][25] have received significant attention because of its practical applications. Thus, recently, exploiting first principles simulations and X-ray absorption near edge spectroscopy (XANES) in high magnetic

Prediction of Co and Ru nanocluster morphology on 2D MoS₂ from interaction energies

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2021, 12, 704–724, doi:10.3762/bjnano.12.56

• insights, there is a knowledge gap in the understanding of metal thin film nucleation on 2D materials [28]. We showed that we can investigate the first stages of thin film nucleation on 2D materials with first principles simulations, using the example of small Cun structures on an MoS2 monolayer (ML). MoS2

DFT calculations of the structure and stability of copper clusters on MoS₂

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2020, 11, 391–406, doi:10.3762/bjnano.11.30

• structures and MoS2 monolayers is therefore of significant importance and first-principles simulations can probe aspects of this interaction not easily accessible to experiment. Previous theoretical studies have focused particularly on the adsorption of a range of metallic elements, including first-row

Improved adsorption and degradation performance by S-doping of (001)-TiO₂

• Xiao-Yu Sun,
• Xian Zhang,
• Xiao Sun,
• Ni-Xian Qian,
• Min Wang and
• Yong-Qing Ma

Beilstein J. Nanotechnol. 2019, 10, 2116–2127, doi:10.3762/bjnano.10.206

• and B-doped (001)-TiO2 via a solvothermal method in order to improve the visible-light photocatalytic activity [15]. Cao et al. used first-principles simulations to study the electronic and optical properties of (001)-TiO2 and MoS2 composites. Their results suggested that the effective

Controlled switching of single-molecule junctions by mechanical motion of a phenyl ring

• Yuya Kitaguchi,
• Satoru Habuka,
• Hiroshi Okuyama,
• Shinichiro Hatta,
• Tetsuya Aruga,
• Thomas Frederiksen,
• Magnus Paulsson and
• Hiromu Ueba

Beilstein J. Nanotechnol. 2015, 6, 2088–2095, doi:10.3762/bjnano.6.213

• was studied by first-principles simulations, revealing the relative stabilities of the flat and lifted molecular configurations. Finite-bias calculations showed consistency with the observed tendency for the junction to prefer the on (off) state at negative (positive) sample voltages. The low-bias

Atomic scale interface design and characterisation

• Carla Bittencourt,
• Chris Ewels and
• Arkady V. Krasheninnikov

Beilstein J. Nanotechnol. 2015, 6, 1708–1711, doi:10.3762/bjnano.6.174

• , France Department of Applied Physics, Aalto University, Finland Institute of Ion Beam Physics and Materials Research, Helmholtz Zentrum Dresden-Rossendorf, Germany 10.3762/bjnano.6.174 Keywords: carbon; first-principles simulations; interface; nanomaterials; nanoscale; oxides; spectromicroscopy; While

• atomic force microscopy (AFM) images, the microscopy knowledge about the local electronic structure of the system is extremely important. Full understanding of the electronic structure and properties of a large number of solids can be credited to first principles simulations, and more specifically

Raman spectroscopy as a tool to investigate the structure and electronic properties of carbon-atom wires

• Alberto Milani,
• Matteo Tommasini,
• Valeria Russo,
• Andrea Li Bassi,
• Andrea Lucotti,
• Franco Cataldo and
• Carlo S. Casari

Beilstein J. Nanotechnol. 2015, 6, 480–491, doi:10.3762/bjnano.6.49

• by the strong predictive power of first-principles simulations, constitutes a powerful, non-invasive characterization technique, which can provide valuable information on the molecular properties of sp-carbon systems. We now introduce a few case studies where Raman spectroscopy proved to be

Nanoparticle shapes by using Wulff constructions and first-principles calculations

• Georgios D. Barmparis,
• Zbigniew Lodziana,
• Nuria Lopez and
• Ioannis N. Remediakis

Beilstein J. Nanotechnol. 2015, 6, 361–368, doi:10.3762/bjnano.6.35

• ). Microscopy and/or first-principles simulations are typically used to identify what the active sites for each catalytic reaction are. For example, B-type step atoms are the only active sites for ammonia synthesis on Ru-based catalysts [56]. Atomistic Wulff constructions can be then used to calculate the

Femtosecond time-resolved photodissociation dynamics of methyl halide molecules on ultrathin gold films

• Mihai E. Vaida,
• Robert Tchitnga and
• Thorsten M. Bernhardt

Beilstein J. Nanotechnol. 2011, 2, 618–627, doi:10.3762/bjnano.2.65

• intramolecular dynamics of the weakly perturbed molecule sitting on the Au surface, i.e., the dynamics in the transition-state region of photodissociation, which is intimately influenced by the detailed interaction with the surface. Clearly, further insight from first principles simulations on these systems