Article
Materials Science, Multidisciplinary
M. M. F. Umar, Jorge O. Sofo
Summary: This study presents two models for the atomic structure of inversion domain boundaries in wurzite GaN, one of which has a lower formation energy than a previously proposed model. The newly proposed model, despite having a higher formation energy than the accepted lower-energy structure, can potentially be observed in experiments. By introducing a convenient notation and an improved calculation method, the research provides better estimations of domain wall energies.
Article
Nanoscience & Nanotechnology
Yu-Wei Lu, Wen-Jie Zhou, Yongyao Li, Runhua Li, Jing-Feng Liu, Lin Wu, Haishu Tan
Summary: By introducing a dissipative plasmonic nanoantenna into a typical cavity quantum electrodynamics (QED) system, researchers have discovered the wide existence of atom-photon quasi-bound states with anomalously small decay in the hybrid plasmonic-photonic cavity. This finding challenges the conventional belief that dissipation is fatal to quantum nonlinearities and entanglement.
Article
Materials Science, Multidisciplinary
Silas Amann, Nora Kucska, Andras Laszloffy, Nicolas Neel, Balazs Ujfalussy, Levente Rozsa, Krisztian Palotas, Joerg Kroeger
Summary: In this study, the magnetic exchange interaction between Fen (n = 1, 2, 3) clusters and the quasiparticles of superconducting Pb(111) was probed using scanning tunneling spectroscopy. The results show that different cluster shapes exhibit different spectral features.
Article
Nanoscience & Nanotechnology
Vishal Thakur, Narender Kumar, B. Keshav Rao, Mohan L. Verma, Homendra D. Sahu, Swati Verma, Anil Kumar Choubey
Summary: This study investigates the structural and electronic properties of hybrid GR/h-BN 2D sheets doped with two/three/four atomic Graphene/h-BN/BN molecules, using the first principle density functional theory. It is found that weaker atomic bonds are present in hybrid sheets with vacancies, and there are partially ionic and covalent bonds between boron and nitrogen atoms. The energy band-gap of hybrid sheets gradually decreases with increasing vacancy numbers, and with the application of an electric field, the pristine insulating BN sheets are transformed into semiconductors.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Engineering, Electrical & Electronic
Jing Ni, Shunbo Hu, Musen Li, Fanhao Jia, Guanhua Qin, Qiang Li, Zimo Zhou, Fangxing Zha, Wei Ren, Yin Wang
Summary: Ultrawide-bandgap semiconductor heterojunctions Sc2O3/GaN and theta-Al2O3/GaN were studied using density functional theory (DFT). The dielectric-dependent hybrid (DDH) functional, which accurately describes the dielectric screening in wide-bandgap materials, was used. The calculated band gaps matched with experimental measurements, and both heterojunctions exhibited type-I band alignments with specific valence/conduction band offsets. This study provides a method for predicting band offsets in other wide-bandgap semiconductor heterojunctions.
ACS APPLIED ELECTRONIC MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Thomas P. Sheerin, Stefan Schulz
Summary: This article discusses the significance of boron-containing III-nitride heterostructures and investigates the material properties of wurtzite boron nitride using first-principles calculations.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2022)
Article
Chemistry, Physical
Daniele Loco, Isabelle Chataigner, Jean-Philip Piquemal, Riccardo Spezia
Summary: Modeling chemical reactions using Quantum Chemistry is a widely used predictive strategy that complements experimental studies to understand reaction mechanisms. This research benchmarked various computational approaches for predicting energy barriers in six Diels-Alder reactions of increasing complexity. The results showed that using economical Density Functional Theory methods combined with empirical dispersion corrections can provide high-quality results with minimal computational effort. This simulation protocol opens new prospects for studying Diels-Alder reactions with explicit solvent using hybrid QM/MM molecular dynamics simulations.
Article
Chemistry, Physical
Cahit Orek, Marcin Uminski, Jacek Klos, Francois Lique, Piotr S. Zuchowski, Niyazi Bulut
Summary: The first four-dimensional adiabatic potential energy surface for the interaction of NO+ cation with the H-2 molecule has been accurately determined, providing a detailed characterization of the PES and lowest bound states of the H-2-NO+ complex. The calculated results show a single global minimum for the H-2-NO+ PES with a well depth of 824.63 cm(-1), and give dissociation energy values for para-H-2-NO+ and ortho-H-2-NO+ complexes.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Nanoscience & Nanotechnology
Xiji Shao, Lin Li, Sizhao Huang, Zhenjun Song, Kedong Wang
Summary: The controllability of magnetic moments of 3d transition metal atoms adsorbed on the Si(100) surface was studied using first-principles calculations. It was found that encapsulating the TM atoms in C-60 or C-70 cages can preserve their magnetic moments, isolating them from direct hybridization with the substrate. The presence of linear dispersion around the Fermi level was attributed to the stronger protecting effect of C-70.
ACS APPLIED NANO MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Tingting Sui, Chubin Wan, Mingxia Xu, Xun Sun, Xinguang Xu, Xin Ju
Summary: In this study, the effect of cluster defects on the damage threshold of KDP crystals was investigated using hybrid density functional theory. The concentration of oxygen vacancy defects had little impact on the electronic structure, while cluster defects comprising Fe-P(2-) + V-O(2+) could cause a slight local variation of the lattice. The introduction of defect states and absorption peaks by Fe-P(2-) and Fe-P(2-) + V-O(2+) cluster defects could influence the electronic and optical properties of KDP crystals by strengthening charge transfer along a specific direction in the crystals.
Article
Environmental Sciences
Peipei Huang, Lili Yao, Qing Chang, Yunhan Sha, Guodong Jiang, Shenghua Zhang, Zhe Li
Summary: Fe-MOFs with adjusted structure and electron density can in situ form Fe(II), leading to enhanced Fenton-like performance for efficient and stable degradation of organic pollutants.
Article
Chemistry, Physical
Christof Holzer, Yannick J. Franzke
Summary: This study designed a local hybrid functional without relying on benchmark data but constructed it in a more ab initio manner following the principles of modern meta-generalized gradient approximations and considering theoretical constraints. The new exchange functional showed robust performance in various properties, but lost some ground in NMR shifts.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Particles & Fields
Shahar Hod
Summary: Using general relativity and quantum field theory, it is shown that the orbital periods of test particles around central compact objects are fundamentally bounded from below. The lower bound on orbital periods becomes universal and can be expressed in terms of fundamental constants of nature. This suggests that it may reflect a fundamental property of the quantum theory of gravity.
EUROPEAN PHYSICAL JOURNAL C
(2023)
Article
Physics, Applied
S. -R. G. Christopoulos, E. N. Sgourou, A. Chroneos, C. A. Londos
Summary: Using density functional theory, we predicted the structure of VmN2On (m,n = 1, 2) defects in Czochralski grown silicon and found that the lowest energy VmN2On (m,n = 1, 2) defects exhibit strong binding. These results support the previously reported theoretical and experimental conclusions regarding the formation of VmN2On structures.
MODERN PHYSICS LETTERS B
(2023)
Article
Materials Science, Multidisciplinary
Mu-Hsin Chen, Di Xing, Vin-Cent Su, Yang-Chun Lee, Ya-Lun Ho, Jean-Jacques Delaunay
Summary: The first BIC-based laser in the UV region is demonstrated by designing a 1D periodic resist structure on top of a GaN film. The laser has a directional single-mode lasing emission with a small full-width at half-maximum of 0.10 nm and beam divergence of 1.5 degrees. The wavelength control of the UV lasing is achieved by varying the period and temperature.
ADVANCED OPTICAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Francesco Filippone, Saeed Younis, Giuseppe Mattioli, Marco Felici, Elena Blundo, Antonio Polimeni, Giorgio Pettinari, Damiano Giubertoni, Eduard Sterzer, Kerstin Volz, Dan Fekete, Eli Kapon, Aldo Amore Bonapasta
Summary: In dilute nitride InyGa1-yAs1-xNx alloys, the neutralization of nitrogen by hydrogen is significantly inhibited when the number of In-N bonds increases. Density functional theory calculations reveal that only in the In-rich nitrogen environment, the host matrix selectively acts on the N-H complexes.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Adriano Verna, Paola Alippi, Francesco Offi, Gianni Barucca, Gaspare Varvaro, Elisabetta Agostinelli, Manfred Albrecht, Bogdan Rutkowski, Alessandro Ruocco, Daniele Paoloni, Manuel Valvidares, Sara Laureti
Summary: In this study, advanced spectroscopic and imaging techniques were used to investigate the origin of the asymmetric magnetic proximity effect in ferromagnetic/heavy metal multilayers. The researchers found that the microstructural features at the interfaces, which are influenced by the film deposition process, correlate with the different magnetic moments induced at the Co/Pt interfaces. This work provides insights into the understanding of magnetic properties in complex heterostructures and their practical applications.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
Laura Carlini, Jacopo Chiarinelli, Giuseppe Mattioli, Mattea Carmen Castrovilli, Veronica Valentini, Adriana De Stefanis, Elvira Maria Bauer, Paola Bolognesi, Lorenzo Avaldi
Summary: In this study, evidence is provided that an irreversible cyclization mechanism of L-phenylalanyl-L-alanine, catalyzed by water and driven by temperature, occurs in the condensed phase. This mechanism can effectively improve the stability of dipeptides and may have played a role in prebiotic chemistry and the preparation of nanomaterials and drugs.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Sara Mattiello, Sara Mecca, Alessandra Ronchi, Adiel Calascibetta, Giuseppe Mattioli, Francesca Pallini, Francesco Meinardi, Luca Beverina, Angelo Monguzzi
Summary: Photon upconversion based on sensitized triplet-triplet annihilation (sTTA-UC) is a mechanism that utilizes the energy stored in dark triplet states in conjugated systems. By colliding and fusing low-energy triplets from different molecules, a high-energy fluorescent singlet is created, showing great potential in solar technologies. However, its efficiency is limited in the solid state due to diffusion constraints. To overcome this issue, a single-molecule system capable of hosting multiple triplets simultaneously is proposed, enabling diffusion-free intramolecular TTA.
ACS ENERGY LETTERS
(2022)
Article
Chemistry, Physical
Giuseppe Mattioli, Lorenzo Avaldi, Paola Bolognesi, Annarita Casavola, Filippo Morini, Thomas Van Caekenberghe, John D. Bozek, Mattea C. Castrovilli, Jacopo Chiarinelli, Alicja Domaracka, Suvasthika Indrajith, Sylvain Maclot, Aleksandar R. Milosavljevic, Chiara Nicolafrancesco, Christophe Nicolas, Patrick Rousseau
Summary: The valence ionization of uracil and mixed water-uracil clusters was investigated both experimentally and theoretically. The red shift observed in the spectrum onset of mixed clusters cannot be explained by the independent contributions of water or uracil aggregation. Multi-level calculations were performed to interpret all contributions, and the structure-property relationships of neutral clusters were established. The formation of strong H-bonds, especially in mixed clusters, was explained by a natural bond orbital analysis.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Giuseppe Mattioli, Giorgio Contini, Fabio Ronci, Roberto Flammini, Federico Frezza, Rosanna Larciprete, Venanzio Raglione, Paola Alippi, Francesco Filippone, Aldo Amore Bonapasta, Gloria Zanotti, Bertrand Kierren, Luc Moreau, Thomas Pierron, Yannick Fagot-Revurat, Stefano Colonna
Summary: In this study, we investigate the interface between (RuPc)2 and the Ag(001) surface. Two different commensurable arrangements of the molecules are observed at different coverage densities on the substrate. The focus of the study is on the evolution of interface states with molecular density and the charge distribution in the thin interfacial layer between molecules and substrate. The results reveal different valence band structures and charge modulations for the two molecular arrangements, making (RuPc)2/Ag(001) an interesting case of intermediate interaction between physisorption and chemisorption.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Giuseppe Mattioli, Robin Schuermann, Chiara Nicolafrancesco, Alexandre Giuliani, Aleksandar R. Milosavljevic
Summary: This study combines experimental and theoretical methods to investigate the effect of protonation on the structure and spectral properties of ATP. The results provide atomistic resolution structure-property relationships for protonated ATP in gas-phase conditions. Additionally, the absorption spectra of protonated ATP in gas phase were found to be similar to those observed for solvated ATP at low pH. Therefore, this study is important for further understanding the structure-function properties of protonated adenine and ATP in complex biological environments.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Energy & Fuels
Daimiota Takhellambam, Luigi Angelo Castriotta, Gloria Zanotti, Laura Mancini, Venanzio Raglione, Giuseppe Mattioli, Barbara Paci, Amanda Generosi, Marco Guaragno, Valerio Campanari, Giuseppe Ammirati, Faustino Martelli, Emanuele Calabro, Antonio Cricenti, Marco Luce, Narges Yaghoobi Nia, Francesco Di Giacomo, Aldo Di Carlo
Summary: In this study, a novel interlayer C10-BTBT is introduced, which significantly improves charge transfer at the interface of perovskite solar cells, resulting in a high power conversion efficiency and fill factor.
Article
Chemistry, Multidisciplinary
Arianna Magni, Sara Mattiello, Luca Beverina, Giuseppe Mattioli, Matteo Moschetta, Anita Zucchi, Giuseppe Maria Paterno, Guglielmo Lanzani
Summary: Photodynamic inhibition (PDI) is a powerful strategy for dealing with multi-drug resistant pathogens and infections, as it exhibits minimal development of antibiotic resistance. PDI works by generating reactive oxygen species (ROS) through the triplet state of the photosensitizer, which can damage bacterial cells and eradicate them.
Article
Chemistry, Physical
Elena Molteni, Giuseppe Mattioli, Paola Alippi, Lorenzo Avaldi, Paola Bolognesi, Laura Carlini, Federico Vismarra, Yingxuan Wu, Rocio Borrego Varillas, Mauro Nisoli, Manjot Singh, Mohammadhassan Valadan, Carlo Altucci, Robert Richter, Davide Sangalli
Summary: This study investigates the electronic energy levels of cyclo(dipeptides) through a combination of experimental and theoretical approaches. Valence photoelectron spectra are measured in the gas phase experimentally, while low-energy conformers are obtained theoretically through automated sampling schemes. Different computational schemes are considered to simulate the spectra, allowing for the assignment of the main features of the spectra and a discussion on the role of electronic correlation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Sara Mattiello, Francesca Corsini, Sara Mecca, Mauro Sassi, Riccardo Ruffo, Giuseppe Mattioli, Yohei Hattori, Tetsuro Kusamoto, Gianmarco Griffini, Luca Beverina
Summary: Luminescent solar concentrators (LSCs) are crucial for achieving zero-energy buildings, and the development of new efficient and sustainable luminophores is key for further improving their performance. LSCs based on the best performing luminescent radicals show little reabsorption losses, providing better performance than literature standards on active areas exceeding 400 cm².
MATERIALS ADVANCES
(2021)
Article
Materials Science, Multidisciplinary
Chiara Ceriani, Francesca Corsini, Giuseppe Mattioli, Sara Mattiello, Daniele Testa, Riccardo Po, Chiara Botta, Gianmarco Griffini, Luca Beverina
Summary: Luminescent solar concentrators are gaining attention for building integrated photovoltaics, requiring careful material optimization for efficiency and sustainability. By designing green chemistry synthetic materials and comparing them to commercially available alternatives, comparable performance with improved sustainability and scalability can be achieved.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Chemistry, Physical
Giuseppe Mattioli, Lorenzo Avaldi, Paola Bolognesi, John D. Bozek, Mattea C. Castrovilli, Jacopo Chiarinelli, Alicja Domaracka, Suvasthika Indrajith, Sylvain Maclot, Aleksandar R. Milosavljevi, Chiara Nicolafrancesco, Patrick Rousseau
Summary: The properties of mixed water-uracil nanoaggregates were investigated through core electron-photoemission measurements and atomistic simulations, revealing a complex atomistic description of the molecular structure and organization. The unique skeletal features of uracil contribute to the core-shell-like structure of the mixed clusters, distinct from typical solid-state hydration or liquid solvation models.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
