Article
Chemistry, Physical
Zahra Jamshidi, Narges Asadi-Aghbolaghi, Razieh Morad, Erfan Mahmoudi, Souloke Sen, Malik Maaza, Lucas Visscher
Summary: In the field of quantum plasmonics, plasmonic excitations of silver and gold nanoparticles are used to manipulate light-matter interactions at the nanoscale. This study investigates the effects of varying the separation distance between two nanoparticles on plasmonic excitations using tight-binding approximations and time-dependent density functional theory.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Mufasila Mumthaz Muhammed, Fadi Sibai, Ali J. J. Chamkha, Junais Habeeb Mokkath
Summary: In this study, the impact of symmetry on the optical properties of zeolites was examined using quantum simulations. It was found that zeolites with high symmetry absorb light in the visible spectrum, while zeolites with low symmetry absorb light in the UV-vis region. The nature of optical excitations was revealed through the analysis of electron-hole distribution using transition density matrices. Significant variations in electronic circular dichroism spectra were also observed, suggesting symmetry-driven modulations. This theoretical work provides crucial information about the optical properties of zeolites.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Rihab Jlaiel, Slim Elleuch, Souhir Abid, Younes Abid, Houcine Ammar
Summary: The photophysical properties of a set of newly synthesized iminocoumarins and their N-substituted dyes were investigated using experimental and theoretical methods. The study revealed the effects of substitution and coupling on the light absorption and emission characteristics, and yielded attractive findings that are significant for optoelectronic device applications.
Article
Physics, Condensed Matter
Yang Xiao, Hong Zhang
Summary: By designing novel hybrid structures of SiO2 and Ag film, with stable properties and improved performance in the visible region, the absorption spectrum can be modulated by layer spacing to exhibit double absorption peaks. These hybrid structures show promise as valuable candidate materials in the fields of photosensitive detectors, thin-film solar cells, and optical switches.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Jingzhi Zhang, Hong Zhang
Summary: In this study, the optical properties and tunability of the bandgap of monolayer blue phosphorene were investigated based on density functional theory, revealing its characteristics in different polarization directions. Additionally, a unique 2D rectangular semiconductor-metal hybrid nanostructure of blue phosphorene inserted into Au nanowires was reported, showing potential applications in nanoscale devices. Through the interaction with surface plasmon polaritons, the absorption spectra of blue phosphorene were broadened and shifted to the infrared region, demonstrating the possibility of optical modulation and applications in nanoscale plasma devices.
Article
Chemistry, Physical
Faycel Braiek, Slim Elleuch, Riadh Marzouki, Mohsen Graia
Summary: The compound is a hybrid material prepared by slow evaporation at room temperature and characterized by single-crystal X-ray diffraction. The Hirshfeld surface analysis revealed important data of the intermolecular interactions in the crystal structure. Infrared absorption and Raman scattering spectroscopy techniques confirmed the presence of organic cation and hexafluorosilicate anion.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Spectroscopy
Slim Elleuch, Houcine Ammar, Younes Abid
Summary: The solid state photophysical properties of a symmetrical biscoumarin material were studied through optical spectroscopy and theoretical calculations. The biscoumarin exhibited bicomponent UV-Visible absorption with Intramolecular Charge Transfer (ICT), and showed bright blue-green emission with a large stokes shift. The research suggests potential for optoelectronic applications due to its good optical properties and emission stability.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Organic
Michael O. Wolf, Jennifer Yuan, Lanting Jiang, Tatsuya Nishimura, Ethan R. Sauve, Duane Hean, Katshuiro Maeda
Summary: In this study, the chiroptical properties of a series of axially chiral sulfur-bridged dimers were investigated, revealing the changes in their optical properties as a result of oxidation. Computational calculations were employed to elucidate the variations in photophysical properties.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Alexandra Deriabina, Tatiana Prutskij, Leticia Castillo Trejo, Maria Patricia Sanchez Gutierrez, Eduardo Gonzalez Jimenez
Summary: The study investigates the dissolution process of Morin (M) by measuring the fluorescence emission spectra of M solutions prepared with different solvents and comparing them with M powder and M crystals. The results suggest that the fluorescence emission is mainly due to electronic transitions in different forms of M molecules in low-concentrated solutions and aggregated states. Additionally, the time evolution of the fluorescence spectra of M solutions is observed, measured and explained for the first time.
Article
Chemistry, Physical
Amison Rick L. Silva, Carlos A. Martinez-Huitle
Summary: Specific molecular properties have been evaluated theoretically and experimentally to select a corrosion inhibitor, focusing on electron donation ability and adsorption capacity on metallic surfaces. Studies show that evaluating dimer structures and their impact on the action of corrosion inhibitors can propose possible forms of film formation and stronger interactions influencing film formation.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Instruments & Instrumentation
Elena Korsakova, Anastasia Yuzhakova, Dmitrii Salimgareev, Alexander Lvov, Liya Zhukova, Alexandr Korsakov
Summary: In this study, the influence of bending on the functional characteristics of core-only multi-mode mid-infrared fibres placed into a polymer protecting shell was investigated. The results obtained from theoretical calculations, numerical simulations, and experiments showed that stripping out higher-order modes due to bending can significantly improve the quality of the laser beam outgoing from the fibre.
INFRARED PHYSICS & TECHNOLOGY
(2022)
Article
Chemistry, Physical
Zhen Liu, M. Belen Oviedo, Bryan M. Wong, Christine M. Aikens
Summary: Using real-time quantum dynamics calculations, the theoretical investigations of light-induced interactions and electronic excitation transfer in a silver nanoparticle dimer were performed. The results reveal that the coupling between nanoparticle monomers is dependent on the separation distance between the nanoparticles in the dimer, and this coupling variation has significant effects on the electronic dynamics and light absorption of the dimer.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Radoslaw Deska, Patryk Obstarczyk, Katarzyna Matczyszyn, Joanna Olesiak-Banska
Summary: Chiral nanomaterials, especially plasmonic bipyramids, have attracted attention for their ability to modulate optical properties and dissymmetry factors. By studying the orientations of gold bipyramids in dimers, researchers observed changes in chiroptical properties through modulation of extinction spectra and local field enhancement. Assessing the chirality of different arrangements revealed configurations with dissymmetry factors as high as -0.3.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Inorganic & Nuclear
Tapas Ghorui, Amar Hens, Kausikisankar Pramanik
Summary: The mononuclear Zn(II) complexes with nitrogenous ligands showed superior complexing ability, significant color change, and fluorescence enhancement in the presence of Zn2+ ions, making them promising for naked eye detection. The ligands also exhibited sensing properties depending on the nature of the substituent. The fluorescent probes incorporating electron-excess and electron-deficient domains provided controlled ligand-centered fluorescence properties.
INORGANICA CHIMICA ACTA
(2021)
Article
Chemistry, Physical
Anna Kristina Schnack-Petersen, Matyas Papai, Klaus Braagaard Moller
Summary: The photoisomerization reaction of azobenzene in both directions was investigated using the surface hopping procedure with forced jumps based on density functional theory. It was found that the cis to-trans isomerization proceeds stepwise, while the trans-to-cis isomerization occurs in one smooth step. The analysis revealed that two coupled modes must be considered for a fuller picture of the cis to-trans isomerization, while the trans-to-cis isomerization can be well described along only the CNNC dihedral angle. The study provides insights into the interpretation of experimental observations and shows a heavy functional dependency in the structures of the conical intersections (CIs) for both reactive and non-reactive trajectories.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Justin B. Patty, Shana Havenridge, Dylan Tietje-Mckinney, Maxime A. Siegler, Kundan K. Singh, Roumina Hajy Hosseini, Mohamed Ghabin, Christine M. Aikens, Anindita Das
Summary: The article reports the first example of a chiral mixed thiolate/stibine-protected gold cluster, with the chirality originating from a unique arrangement on an achiral Au-13 core. The structure and properties of this new Au-18 cluster are found to be different from other reported achiral Au-18 clusters and the only other stibine-protected [Au-13(SbPh3)(8)Cl-4](+) cluster, highlighting the importance of detailed analysis on its geometric and electronic structures for understanding its optical properties, reactivity, and stability.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Zhen Liu, M. Belen Oviedo, Bryan M. Wong, Christine M. Aikens
Summary: Using real-time quantum dynamics calculations, the theoretical investigations of light-induced interactions and electronic excitation transfer in a silver nanoparticle dimer were performed. The results reveal that the coupling between nanoparticle monomers is dependent on the separation distance between the nanoparticles in the dimer, and this coupling variation has significant effects on the electronic dynamics and light absorption of the dimer.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Christine M. Aikens, Yuchen Wang, Alice Li, Jacqueline Pinkerton
Summary: In this study, the role of diglyme in the synthesis of gold nanoclusters was investigated using density functional theory (DFT). The results showed that diglyme plays a crucial role in the synthesis of gold nanoclusters, and insights into the binding motifs and NMR chemical shifts of diglyme-nanocluster complexes were provided.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Shana Havenridge, K. L. Dimuthu M. Weerawardene, Christine M. Aikens
Summary: Developments in nanotechnology have enabled the creation of functional materials with atomic precision. Thiolate-protected gold nanoclusters, known for their stability and tunable structure-property relationships, have attracted research attention. This paper focuses on the doping of Au24Pt(SR)(18) clusters and its impact on their optical and photoluminescent properties. Density functional theory methods are employed to analyze the geometry and properties of these clusters, and the influence of different ligands is also investigated.
FARADAY DISCUSSIONS
(2023)
Editorial Material
Chemistry, Physical
Christine M. Aikens, Hakim Amara, Vincenzo Amendola, Francesca Baletto, Stephan Barcikowski, Noelia Barrabes, Valerie Caps, Fuyi Chen, Daojian Cheng, Vana Chinnappa Chinnabathini, Emmanuel Cottancin, Isaac T. Daniel, Kobe De Knijf, Alessandro Fortunelli, Didier Grandjean, Graham J. Hutchings, Ewald Janssens, Robert M. Jones, Christian Kuttner, Alexander I. Large, Eric Marceau, Marcelo M. Mariscal, Pinkie Ntola, Jonathan Quinson, Mzamo Shozi, Swathi Swaminathan, Mona Treguer-Delapierre, Lichang Wang, Hans-Christian Weissker, Miguel Jose Yacaman, Yufei Zhang
FARADAY DISCUSSIONS
(2023)
Editorial Material
Chemistry, Physical
Christine M. Aikens, Caroline Chick Jarrold
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Olivia A. Hull, Christine M. Aikens
Summary: Plasmonic nanoparticles have the potential to activate bond in adsorbed molecules at visible light region, making them promising catalysts. However, the exact mechanisms behind this activation process are still unclear. In this study, the Ag8-X2 (X = N, H) model systems are evaluated to investigate the bond activation processes of N2 and H2 facilitated by atomic silver wire under excitation at plasmon resonance energies. The results show that both small molecules can undergo dissociation at high electric field strengths, with H2 activating at lower electric field strengths compared to N2. This work provides insights into the complex dynamics between plasmonic nanowires and adsorbed small molecules.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Yuchen Wang, Christine M. Aikens
Summary: Plasmon-enhanced nitrogen dissociation using noble metal nanoparticles has been studied both experimentally and computationally. However, the mechanism of this process is not well understood. This study investigates the dissociation of nitrogen molecules on atomically thin Ag-n nanowires (n = 6, 8, 10, 12) and a Ag-19 (+) nanorod using theoretical approaches. The results provide insights into the mechanisms involved in plasmon-enhanced nitrogen dissociation and factors that can improve adsorbate activation.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
William R. Jeffries, Christine M. Aikens, Kenneth L. Knappenberger Jr
Summary: This study investigates the electronic relaxation dynamics of gold nanoclusters and emphasizes the importance of electronic state symmetry in determining the relaxation pathways. The results reveal the surprising influence of excited state symmetry on carrier relaxation in metal colloids, providing insights for controlling energy flow in metal nanoclusters.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Yuchen Wang, Christine M. Aikens
Summary: In this study, the mechanism of H2 activation was investigated using a simplified triangular Au-6/Ag-6 cluster model to study the effects of the electric field on electron redistribution and bond activation. The results showed that both static and continuous wave fields have effects on geometrical changes, molecular orbital reordering, and electronic charge redistribution. Real-time time-dependent density functional theory was applied to examine how different excitation frequencies and polarizations affect bond activation. Through these studies, the effects of static and continuous wave field on plasmon-induced H2 activation can be understood.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Kundan K. K. Singh, Ayan Bhattacharyya, Shana Havenridge, Mohamed Ghabin, Hagan Ausmann, Maxime A. A. Siegler, Christine M. M. Aikens, Anindita Das
Summary: This article reports the synthesis and optical properties of a novel [Au-6(SbP3)(2)][PF6](2) cluster. The cluster, despite lacking spherical symmetry in the core, exhibits exceptional thermal and chemical stability. Experimental and theoretical evaluations are conducted to examine its detailed structural attributes and optical properties. It is the first report of a gold cluster protected via synergistic multidentate coordination of stibine (Sb) and phosphine moieties (P). In addition, the critical role of overall-ligand architecture in stabilizing mixed ligand-protected gold clusters is demonstrated.
Article
Chemistry, Physical
Christine M. Aikens, Olivia A. Hull
Summary: Plasmonic nanoparticles can activate the bonds of nearby molecules through excitation of the nanoparticle's plasmon resonance, serving as promising catalysts. However, the precise mechanisms of bond activation are not yet fully understood.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Shana Havenridge, Christine M. Aikens
Summary: This article investigates the geometric, optical, and photoluminescent properties of Au-22(ETP)(18) and Au-22(C CR)(18) clusters with different organic ligands, and provides supplementary benchmarking of the geometric and optical properties among the three ligands at different theory levels. The results suggest that the photoluminescence mechanism with the ETP ligand involves ligand-to-metal-to-metal charge transfer, while PA and ET are likely a result of core-dominated fluorescence.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Gowri Udayangani Kuda-Singappulige, Phillip S. Window, Christopher A. Hosier, Ian D. Anderson, Christine M. Aikens, Christopher J. Ackerson
Summary: The crystal structures of four ligand-rotational isomers of Au-25(PET)(18) are presented. Two new isomers are discovered, and two higher-quality structures of previously solved clusters are also provided. The chiral structure of Au-25(SR)(18) is the first of its kind. The analysis of the structures sheds light on the empirical ligand conformation landscape for Au-25(SR)(18) clusters, showing restricted and interdependent dihedral angles within the PET ligand. The influence of ligand conformational isomerism on optical and electronic properties is also investigated.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Ian D. Anderson, Yuchen Wang, Christine M. Aikens, Christopher J. Ackerson
Summary: The synthesis and characterization of an Au-20(PET)(15)(DG)(2) cluster is reported. The cluster shows increased thermal stability compared to a similar cluster with different ligands.