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The effect of particle size on the optical and electronic properties of hydrogenated silicon nanoparticles.
Phys Chem Chem Phys
April 2024
Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.
We use a combination of many-body perturbation theory and time-dependent density functional theory to study the optical and electronic properties of hydrogen terminated silicon nanoparticles. We predict that the lowest excited states of these silicon nanoparticles are excitonic in character and that the corresponding excitons are completely delocalised over the volume of the particle. The size of the excitons is predicted to increase proportionally with the particle size.
View Article and Find Full Text PDFModel calculations for the prediction of the diradical character of physisorbed molecules: -benzyne/MgO and -benzyne/SrO.
Phys Chem Chem Phys
November 2023
Research Institute of Electrochemical Energy (RIECEN), Department of Energy and Environment, National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577, Japan.
The analysis of the diradical state of functional open-shell molecules is important for understanding their physical properties and chemical reactivity. The diradical character is an important factor in the functional elucidation and design of open-shell molecules. In recent years, attempts have been made to immobilise functional open-shell molecules on surfaces to form devices.
View Article and Find Full Text PDFA QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives.
Molecules
September 2022
Department of Analytical and Physical Chemistry, University of Oviedo, 33006 Oviedo, Spain.
The somewhat elusive concept of aromaticity plays an undeniable role in the chemical narrative, often being considered the principal cause of the unusual properties and stability exhibited by certain π skeletons. More recently, the concept of aromaticity has also been utilised to explain the modulation of the strength of non-covalent interactions (NCIs), such as hydrogen bonding (HB), paving the way towards the in silico prediction and design of tailor-made interacting systems. In this work, we try to shed light on this area by exploiting real space techniques, such as the Quantum Theory of Atoms in Molecules (QTAIM), the Interacting Quantum Atoms (IQA) approaches along with the electron delocalisation indicators Aromatic Fluctuation (FLU) and Multicenter (MCI) indices.
View Article and Find Full Text PDFThe effect of particle size and composition on the optical and electronic properties of CdO and CdS rocksalt nanoparticles.
Phys Chem Chem Phys
September 2022
Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.
Quantum confinement like behaviour in CdO and CdS nanoparticles is demonstrated through explicit ev-BSE many-body perturbation theory calculations on 0.6-1.4 nanometre particles of these materials.
View Article and Find Full Text PDFAttaining record-high magnetic exchange, magnetic anisotropy and blocking barriers in dilanthanofullerenes.
Chem Sci
November 2021
Department of Chemistry, Indian Institute of Technology Bombay Powai Mumbai 400076 India
While the blocking barrier ( ) and blocking temperature ( ) for "Dysprocenium" SIMs have been increased beyond liquid N temperature, device fabrication of these molecules remains a challenge as low-coordinate Ln complexes are very unstable. Encapsulating the lanthanide ion inside a cage such as a fullerene (called endohedral metallofullerene or EMF) opens up a new avenue leading to several Ln@EMF SMMs. The CASSCF calculations play a pivotal role in identifying target metal ions and suitable cages in this area.
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