Atomistic insights into the morphological dynamics of gold and platinum nanoparticles: MD simulations in vacuum and aqueous media

• Evangelos Voyiatzis,
• Eugenia Valsami-Jones and
• Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 995–1009, doi:10.3762/bjnano.15.81

• directly via molecular simulations by means of reactive force fields [88], the size of the systems and the number of contained molecules render such an approach almost computationally unattainable. Conclusion In the present simulation study, we focused on the thermal behaviour of Au and Pt NPs experiencing

Irradiation-driven molecular dynamics simulation of the FEBID process for Pt(PF₃)₄

• Alexey Prosvetov,
• Alexey V. Verkhovtsev,
• Gennady Sushko and
• Andrey V. Solov’yov

Beilstein J. Nanotechnol. 2021, 12, 1151–1172, doi:10.3762/bjnano.12.86

• deposition; irradiation-driven molecular dynamics; irradiation-induced chemistry; platinum nanostructures; reactive force fields; Introduction The controllable fabrication of nanostructures with nanoscale resolution remains a considerable scientific and technological challenge [1]. To address this challenge

• of atomic partial charges, or alteration of interatomic interactions) are simulated by means of MD with reactive force fields [17][18] using the advanced software packages MBN Explorer [19] and MBN Studio [20]. MBN Explorer is a multi-purpose software package for multiscale simulations of structure

Numerical investigation of depth profiling capabilities of helium and neon ions in ion microscopy

• Patrick Philipp,
• Lukasz Rzeznik and
• Tom Wirtz

Beilstein J. Nanotechnol. 2016, 7, 1749–1760, doi:10.3762/bjnano.7.168

• dynamics (MD) simulations, possible changes in the sample upon irradiation due to chemical reactions, as they are included in reactive force fields [27][28][29], are not contained in the model, but SD_TRIM_SP has the advantage to allow for the simulation of high fluences up in the 1018 ions/cm2 range, i.e

Graphite, graphene on SiC, and graphene nanoribbons: Calculated images with a numerical FM-AFM

• Fabien Castanié,
• Laurent Nony,
• Sébastien Gauthier and
• Xavier Bouju

Beilstein J. Nanotechnol. 2012, 3, 301–311, doi:10.3762/bjnano.3.34

• future. It should be mentioned also that when the tip interacts chemically with the substrate through bond creation between the tip apex atom and surface atoms, the choice of the force-field method may be difficult to justify. In that case, although reactive force fields exist [89][90][91] and may be