A5052552393- Nanocluster Synthesis and Applications
- Gold and Silver Nanoparticles Synthesis and Applications
- Quantum Dots Synthesis And Properties
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Advanced Chemical Physics Studies
- Advanced Nanomaterials in Catalysis
- Photochemistry and Electron Transfer Studies
- Crystal Structures and Properties
- Free Radicals and Antioxidants
- nanoparticles nucleation surface interactions
- Catalytic Processes in Materials Science
- Catalysis and Oxidation Reactions
- Molecular Junctions and Nanostructures
- Magnetism in coordination complexes
- Luminescence Properties of Advanced Materials
- Nanomaterials for catalytic reactions
- Protein Interaction Studies and Fluorescence Analysis
- Photoreceptor and optogenetics research
- GaN-based semiconductor devices and materials
- Spectroscopy and Quantum Chemical Studies
University of Iceland
2023-2024
University of Jyväskylä
2017-2022
Abstract Bottom-up design of functional device components based on nanometer-sized building blocks relies accurate control their self-assembly behavior. Atom-precise metal nanoclusters are well-characterizable for designing tunable nanomaterials, but it has been challenging to achieve directed assembly macroscopic cluster-based materials with highly anisotropic properties. Here, we discover a solvent-mediated 34-atom intermetallic gold–silver clusters protected by 20 1-ethynyladamantanes...
Abstract Both the electronic and surface structures of metal nanomaterials play critical roles in determining their chemical properties. However, non-molecular nature conventional nanoparticles makes it extremely challenging to understand molecular mechanism behind many unique In this work, we report synthesis, an atomically precise nanoparticle, [Ag206L72]q (L = thiolate, halide; q charge). With a four-shell Ag7@Ag32@Ag77@Ag90 Ino-decahedral structure having nearly perfect D5h symmetry,...
The performance of time-independent, orbital-optimized calculations excited states is assessed with respect to charge transfer excitations in organic molecules comparison the linear-response time-dependent density functional theory (TD-DFT) approach. A direct optimization method converge on saddle points electronic energy surface used carry out local approximation (LDA) and generalized gradient (GGA) functionals PBE BLYP for a set 27 15 molecules. time-independent approach fully variational...
InfoMetricsFiguresRef. Journal of Chemical Theory and ComputationASAPArticle This publication is free to access through this site. Learn More CiteCitationCitation abstractCitation referencesMore citation options ShareShare onFacebookX (Twitter)WeChatLinkedInRedditEmailJump toExpandCollapse ORIGINAL ARTICLE. notice a correction.Addition/CorrectionJanuary 6, 2025Correction "Orbital-Optimized Versus Time-Dependent Density Functional Calculations Intramolecular Charge Transfer Excited...
Time-independent, orbital-optimized density functional approaches outperform time-dependent theory (TDDFT) in calculations of excited electronic states involving a large rearrangement the electron density, such as charge transfer excitations. However, optimizing orbitals for remains challenging, latter typically correspond to saddle points on energy surface. A simple and robust strategy variational orbital optimization is presented. The approach involves two steps: (1) constrained...
Abstract The conventional synthetic methodology for atomically precise gold nanoclusters by using reduction in solution offers only the thermodynamically most stable nanoclusters. Herein, a solubility‐driven isolation strategy is reported to access metastable cluster. cluster, with composition of [Au 9 (PPh 3 ) 8 ] + ( 1 ), displays an unusual, nearly perfect body‐centered cubic (bcc) structure. As revealed ESI‐MS and UV/Vis measurements, cluster converts well‐known 11 Cl 2 within just 90...
Because of multiple possible applications physicochemical properties plasmonic metal nanoparticles and particle systems, there is high interest to understand the mechanisms that underlie birth localized surface plasmon resonance (LSPR). Here we studied LSPR in spherical jellium clusters with density sodium 8, 20, 34, 40, 58, 92, 138, 186 electrons by using linear response time-dependent functional theory (lr-TDDFT). The coupling individual resonances dimer, trimer, tetramer, hexamer cluster...
The tunability of the optical response dimers metal clusters and nanoparticles makes them ideal for many applications from sensing imaging to inducing chemical reactions. We have studied charge transfer plasmons in separate linked closed-shell electron 8 138 electrons using time-dependent density functional theory. simple model enable systematic study phenomenon electronic perspective. To identify plasmons, we developed an index, ratio, quantifying nature excitations. In addition, analyze...
Abstract Understanding magnetically induced currents (MICs) in aromatic or metallic nanostructures is crucial for interpreting local magnetic shielding and NMR data. Direct measurements of the have been successful only a few planar molecules but their indirect effects are seen shifts probe nuclei. Here, we implemented numerically efficient method to calculate gauge-including MICs formalism auxiliary density functional theory. We analyze two experimentally synthesized gold-based,...
The magnetic response of valence electrons in doped gold-based M@Au8L8q superatoms (M = Pd, Pt, Ag, Au, Cd, Hg, Ir, and Rh; L PPh3; q 0, +1, +2) is studied by calculating the gauge including magnetically induced currents (GIMIC) framework auxiliary density functional theory. systems include 24 different combinations dopant, total cluster charge, structure (cubic-like or oblate). (both diatropic paratropic) are shown to be sensitive atomic clusters, number superatomic electrons, chemical...
The performance of time-independent, orbital optimized calculations excited states is assessed with respect to charge transfer excitations in organic molecules comparison the linear-response time-dependent density functional theory (TD-DFT) approach. A direct optimization method converge on saddle points electronic energy surface used carry out local approximation (LDA) and generalized gradient (GGA) functionals PBE BLYP for a set 27 15 molecules. time-independent approach fully variational...
In the quest to built novel metamaterials with unique optical properties, three-dimensional assemblies of metal clusters and nanoparticles are gathering significant attention. Organized geometries, such as tetrahedra icosahedra, can be built, for example, by using DNA strands or virus capsids templates. Here we use jellium model time-dependent density functional theory study plasmonic resonances in different arrangements eight-electron from electronic perspective. A charge transfer ratio...