Alexey V. Verkhovtsev
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View article: A refined atomistic model of functionalized self-assembled monolayers on gold: Assessment of force field parameters
A refined atomistic model of functionalized self-assembled monolayers on gold: Assessment of force field parameters Open
Self-assembled monolayers (SAMs) of alkanethiols on gold surfaces are important for various technological applications, such as electroanalytical sensors, organic electronic devices, and catalysts. However, providing a consistent computati…
View article: Desorption of fragments upon electron impact on adsorbates: implications for electron beam induced deposition
Desorption of fragments upon electron impact on adsorbates: implications for electron beam induced deposition Open
A molecular level understanding of surface chemistry involved in the focused electron beam induced deposition (FEBID) with metalorganic molecules is crucial for enhancing metal content in the nanostructures. Here we investigate the FEBID p…
View article: Release of Neutrals in Electron-Induced Ligand Separation from MeCpPtMe<sub>3</sub>: Theory Meets Experiment
Release of Neutrals in Electron-Induced Ligand Separation from MeCpPtMe<sub>3</sub>: Theory Meets Experiment Open
The interest in the electron impact-induced ligand release from MeCpPtMe3 [trimethyl(methylcyclopentadienyl)platinum(IV)] is motivated by its widespread use as a precursor in focused electron and ion beam nanofabrication. By experimentally…
View article: Atomistic modelling of electron beam induced structural transformations in deposited metal clusters
Atomistic modelling of electron beam induced structural transformations in deposited metal clusters Open
An icosahedral Au 309 cluster (left) transforming into a quasi-decahedral structure (right) due to energy transferred to the cluster by hard collisions with energetic projectile electrons from electron beam irradiation.
View article: Thermal stability of <scp>l</scp> -cysteine-protected Au <sub>25</sub> clusters: interplay between melting and ligand desorption
Thermal stability of <span>l</span> -cysteine-protected Au <sub>25</sub> clusters: interplay between melting and ligand desorption Open
In a l -cysteine-protected Au 25 cluster, covalent bonding of the cysteine ligands to Au atoms stabilises the gold cluster against isomerisation and melting. The melting temperature of the Au 25 Cys 18 cluster is ∼;400 K higher than that o…
View article: Desorption of fragments upon electron impact on adsorbates: implications for electron beam induced deposition
Desorption of fragments upon electron impact on adsorbates: implications for electron beam induced deposition Open
Insights into fragmentation and desorption mechanisms in focused electron beam induced deposition (FEBID) through comprehensive investigation of in situ FEBID process via mass spectrometry.
View article: Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment
Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment Open
This roadmap reviews the new, highly interdisciplinary research field studying the behavior of condensed matter systems exposed to radiation. The Review highlights several recent advances in the field and provides a roadmap for the develop…
View article: Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment
Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment Open
This paper reviews the new highly interdisciplinary research field studying the behavior of condensed matter systems exposed to radiation. The paper highlights several relevant examples of recent advances in the field and provides a roadma…
View article: Atomistic modelling and structural characterisation of coated gold nanoparticles for biomedical applications
Atomistic modelling and structural characterisation of coated gold nanoparticles for biomedical applications Open
This study presents the results of atomistic structural characterisation of 3.7-nm-diameter gold nanoparticles (NP) coated with polymer polyethylene glycol-based ligands of different lengths (containing 2–14 monomers) and solvated in water…
View article: Neuromorphic nanocluster networks: Critical role of the substrate in nano-link formation
Neuromorphic nanocluster networks: Critical role of the substrate in nano-link formation Open
Atomic cluster-based networks represent a promising architecture for the realization of neuromorphic computing systems, which may overcome some of the limitations of the current computing paradigm. The formation and breakage of links betwe…
View article: Role of the Molecular Environment in Quenching the Irradiation-Driven Fragmentation of Fe(CO)<sub>5</sub>: A Reactive Molecular Dynamics Study
Role of the Molecular Environment in Quenching the Irradiation-Driven Fragmentation of Fe(CO)<sub>5</sub>: A Reactive Molecular Dynamics Study Open
Irradiation-driven fragmentation and chemical transformations of molecular systems play a key role in nanofabrication processes where organometallic compounds break up due to the irradiation with focused particle beams. In this study, reac…
View article: Computational characterization of novel nanostructured materials: A case study of NiCl$_2$
Computational characterization of novel nanostructured materials: A case study of NiCl$_2$ Open
A computational approach combining dispersion-corrected density functional theory (DFT) and classical molecular dynamics is employed to characterize the geometrical and thermo-mechanical properties of a recently proposed 2D transition meta…
View article: Role of the molecular environment in quenching the irradiation-driven fragmentation of Fe(CO)$_5$: a reactive molecular dynamics study
Role of the molecular environment in quenching the irradiation-driven fragmentation of Fe(CO)$_5$: a reactive molecular dynamics study Open
Irradiation-driven fragmentation and chemical transformations of molecular systems play a key role in nanofabrication processes where organometallic compounds break up due to the irradiation with focused particle beams. In this study, reac…
View article: Mechanisms of radiation-induced structural transformations in deposited gold clusters
Mechanisms of radiation-induced structural transformations in deposited gold clusters Open
Physical mechanisms of structural transformations in deposited metallic clusters exposed to an electron beam of a transmission electron microscope (TEM) are studied theoretically and computationally. Recent TEM experiments with size-select…
View article: Atomistic modeling of thermal effects in focused electron beam induced deposition of Me$_2$Au(tfac)
Atomistic modeling of thermal effects in focused electron beam induced deposition of Me$_2$Au(tfac) Open
The role of thermal effects in the focused electron beam induced deposition (FEBID) process of Me$_2$Au(tfac) is studied by means of irradiation-driven molecular dynamics simulations. The FEBID of Me$_2$Au(tfac), a commonly used precursor …
View article: Molecular dynamics simulation of nanofilament breakage in neuromorphic nanoparticle networks
Molecular dynamics simulation of nanofilament breakage in neuromorphic nanoparticle networks Open
Neuromorphic computing systems may be the future of computing and cluster-based networks are a promising architecture for the realization of these systems. The creation and dissolution of synapses between the clusters are of great importan…
View article: Molecular Dynamics Characterization of Radiosensitizing Coated Gold Nanoparticles in Aqueous Environment
Molecular Dynamics Characterization of Radiosensitizing Coated Gold Nanoparticles in Aqueous Environment Open
Functionalized metal nanoparticles (NPs) have been proposed as promising radiosensitizing agents for more efficient radiotherapy treatment using photons and ion beams. Radiosensitizing properties of NPs may depend on many different paramet…
View article: Atomistic simulation of the FEBID-driven growth of iron-based nanostructures
Atomistic simulation of the FEBID-driven growth of iron-based nanostructures Open
Irradiation-driven molecular dynamics simulations provide atomistic insights into the structure and morphology of metal deposits grown during the FEBID process.
View article: Irradiation-driven molecular dynamics simulation of the FEBID process for Pt(PF<sub>3</sub>)<sub>4</sub>
Irradiation-driven molecular dynamics simulation of the FEBID process for Pt(PF<sub>3</sub>)<sub>4</sub> Open
This paper presents a detailed computational protocol for the atomistic simulation of formation and growth of metal-containing nanostructures during focused electron beam-induced deposition (FEBID). The protocol is based upon irradiation-d…
View article: Irradiation driven molecular dynamics simulation of the FEBID process for Pt(PF$_3$)$_4$
Irradiation driven molecular dynamics simulation of the FEBID process for Pt(PF$_3$)$_4$ Open
This paper presents a detailed computational protocol for atomistic simulation of the formation and growth of metal-containing nanostructures during the Focused Electron Beam Induced Deposition (FEBID) process. The protocol is based upon t…
View article: Molecular dynamics characterisation of radiosensitising coated gold nanoparticles in aqueous environment
Molecular dynamics characterisation of radiosensitising coated gold nanoparticles in aqueous environment Open
Functionalized metal nanoparticles (NPs) have been proposed as promising radiosensitizing agents for more efficient radiotherapy treatment using photons and ion beams. Radiosensitizing properties of NPs may depend on many different paramet…
View article: Atomistic characterisation of PEGylated gold nanoparticles in aqueous environment: A molecular dynamics study
Atomistic characterisation of PEGylated gold nanoparticles in aqueous environment: A molecular dynamics study Open
Functionalised metal nanoparticles (NPs) have been proposed as promising radiosensitising agents for more efficient radiotherapy treatment using photons and ion beams. Radiosensitising properties of NPs may depend on many different paramet…
View article: Lethal DNA damages caused by ion-induced shock waves in cells
Lethal DNA damages caused by ion-induced shock waves in cells Open
The elucidation of fundamental mechanisms underlying ion-induced radiation damage of biological systems is crucial for the advancement of radiotherapy with ion beams and for radiation protection in space. The study of ion-induced biodamage…
View article: Tools for investigating electronic excitation: experiment and multi-scale modelling
Tools for investigating electronic excitation: experiment and multi-scale modelling Open
Citation Apostolova, Tzveta and Artacho, Emilio and Cleri, Fabrizio and Cotelo, Manuel and Crespillo, Miguel L. and Da Pieve, Fabiana and Dimitriou, Vasilis and Djurabekova, Flyura and Duffy, Dorothy M. and García, Gastón and García-Lechug…
View article: Generalized correction to embedded-atom potentials for simulation of equilibrium and nonequilibrium properties of metals,
Generalized correction to embedded-atom potentials for simulation of equilibrium and nonequilibrium properties of metals, Open
A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and nonequilibrium properties of metal systems within the molecular dynamics framework. The modification generalizes t…
View article: Generalized correction to embedded-atom potentials for modeling equilibrium and non-equilibrium properties of metals
Generalized correction to embedded-atom potentials for modeling equilibrium and non-equilibrium properties of metals Open
A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes …