Quantum mechanical studies of large metal, metal oxide, and metal chalcogenide nanoparticles and clusters

A Fernando, KLDM Weerawardene… - Chemical …, 2015 - ACS Publications
Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

Light-driven and phonon-assisted dynamics in organic and semiconductor nanostructures

S Kilina, D Kilin, S Tretiak - Chemical reviews, 2015 - ACS Publications
Rapid advances in chemical synthesis and fabrication techniques have led to a boost in
manufacturing and design of novel nanostructured materials that exhibit unique and often …

Identification of facet-dependent coordination structures of carboxylate ligands on CdSe nanocrystals

J Zhang, H Zhang, W Cao, Z Pang, J Li… - Journal of the …, 2019 - ACS Publications
Aliphatic carboxylates are the most common class of surface ligands to stabilize colloidal
nanocrystals. The widely used approach to identify the coordination modes between surface …

Surface chemistry of semiconducting quantum dots: Theoretical perspectives

SV Kilina, PK Tamukong, DS Kilin - Accounts of Chemical …, 2016 - ACS Publications
Conspectus Colloidal quantum dots (QDs) are near-ideal nanomaterials for energy
conversion and lighting technologies. However, their photophysics exhibits supreme …

Passivating ligand and solvent contributions to the electronic properties of semiconductor nanocrystals

SA Fischer, AM Crotty, SV Kilina, SA Ivanov, S Tretiak - Nanoscale, 2012 - pubs.rsc.org
We examine in detail the impact of passivating ligands (ie, amines, phosphines, phosphine
oxides and pyridines) on the electronic and optical spectra of Cd33Se33 quantum dots …

Surface ligands increase photoexcitation relaxation rates in CdSe quantum dots

S Kilina, KA Velizhanin, S Ivanov, OV Prezhdo… - Acs Nano, 2012 - ACS Publications
Understanding the pathways of hot exciton relaxation in photoexcited semiconductor
nanocrystals, also called quantum dots (QDs), is of paramount importance in multiple …

Tuning semiconductor band edge energies for solar photocatalysis via surface ligand passivation

S Yang, D Prendergast, JB Neaton - Nano letters, 2012 - ACS Publications
Semiconductor photocatalysts capable of broadband solar photon absorption may be
nonetheless precluded from use in driving water splitting and other solar-to-fuel related …

Effect of dot size on exciton binding energy and electron–hole recombination probability in CdSe quantum dots

JM Elward, A Chakraborty - Journal of chemical theory and …, 2013 - ACS Publications
Exciton binding energy and electron–hole recombination probability are presented as two
important metrics for investigating effect of dot size on electron–hole interaction in CdSe …

Influence of cap** ligands, solvent, and thermal effects on CdSe quantum dot optical properties by DFT calculations

DA Fenoll, M Sodupe, X Solans-Monfort - ACS omega, 2023 - ACS Publications
Cadmium selenide nanomaterials are very important materials in photonics, catalysis, and
biomedical applications due to their optical properties that can be tuned through size, shape …

Benchmark assessment of density functional methods on group II–VI MX (M= Zn, Cd; X= S, Se, Te) quantum dots

JM Azpiroz, JM Ugalde, I Infante - Journal of chemical theory and …, 2014 - ACS Publications
In this work, we build a benchmark data set of geometrical parameters, vibrational normal
modes, and low-lying excitation energies for MX quantum dots, with M= Cd, Zn, and X= S …