Search Results - "Sementa, Luca"

Au24(SAdm)16 Nanomolecules: X‑ray Crystal Structure, Theoretical Analysis, Adaptability of Adamantane Ligands to Form Au23(SAdm)16 and Au25(SAdm)16, and Its Relation to Au25(SR)18 by Crasto, David, Barcaro, Giovanni, Stener, Mauro, Sementa, Luca, Fortunelli, Alessandro, Dass, Amala

“…Here we present the crystal structure, experimental and theoretical characterization of a Au24(SAdm)16 nanomolecule. The composition was verified by X-ray…”
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Optical Activity of Metal Nanoclusters Deposited on Regular and Doped Oxide Supports from First-Principles Simulations by Sementa, Luca, Stener, Mauro, Fortunelli, Alessandro

“…We report a computational study and analysis of the optical absorption processes of Ag and Au clusters deposited on the magnesium oxide (100) facet, both…”
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Core Size Interconversions of Au30(S-tBu)18 and Au36(SPhX)24 by Dass, Amala, Jones, Tanya C, Theivendran, Shevanuja, Sementa, Luca, Fortunelli, Alessandro

“…We report for the first time the interconversion between two nanomolecules: Au36(SPhX)24, (where X = -H or -tBu) and Au30(S-tBu)18. This is accomplished…”
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Core-Size Conversion of Au38(SCH2CH2Ph)24 to Au30(S–tBu)18 Nanomolecules by Rambukwella, Milan, Sementa, Luca, Fortunelli, Alessandro, Dass, Amala

“…Au38(SCH2CH2Ph)24 nanomolecules upon etching with tert-butylthiol undergo core-size conversion to green-gold Au30(S–tBu)18 via Au36(SCH2CH2Ph)24‑x (S–tBu) x…”
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Theoretical Investigation of Photoinduced Processes in Subnanometer Oxide-Supported Metal Catalysts by Sementa, Luca, Monti, Marta, Toffoli, Daniele, Posada-Amarillas, Alvaro, Stener, Mauro, Fortunelli, Alessandro

“…We report a computational study and analysis of the optical absorption and photodecay processes in two subnanometer metal complexes deposited on an oxide…”
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Characterization of the adsorption dynamics of trisodium citrate on gold in water solution by Monti, Susanna, Barcaro, Giovanni, Sementa, Luca, Carravetta, Vincenzo, Ågren, Hans

“…Molecular dynamics simulations (MDs) based on a reactive force field (ReaxFF) are carried out to investigate typical adsorption modes of trisodium citrate…”
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Plasmonic Circular Dichroism in Chiral Gold Nanowire Dimers by Toffoli, Daniele, Medves, Marco, Fronzoni, Giovanna, Coccia, Emanuele, Stener, Mauro, Sementa, Luca, Fortunelli, Alessandro

“…We report a computational study at the time-dependent density functional theory (TDDFT) level of the chiro-optical spectra of chiral gold nanowires coupled in…”
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Organosoluble Au102(SPh)44 Nanomolecules: Synthesis, Isolation, Compositional Assignment, Core Conversion, Optical Spectroscopy, Electrochemistry, and Theoretical Analysis by Rambukwella, Milan, Sementa, Luca, Barcaro, Giovanni, Fortunelli, Alessandro, Dass, Amala

“…Characterization of p-mercaptobenzoic acid (p-MBA) protected Au102(p-MBA)44 nanomolecules has been so far limited by its water-soluble ligand system. In this…”
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Bimetallic Ag‐Pt Sub‐nanometer Supported Clusters as Highly Efficient and Robust Oxidation Catalysts by Negreiros, Fabio R., Halder, Avik, Yin, Chunrong, Singh, Akansha, Barcaro, Giovanni, Sementa, Luca, Tyo, Eric C., Pellin, Michael J., Bartling, Stephan, Meiwes‐Broer, Karl‐Heinz, Seifert, Sönke, Sen, Prasenjit, Nigam, Sandeep, Majumder, Chiranjib, Fukui, Nobuyuki, Yasumatsu, Hisato, Vajda, Stefan, Fortunelli, Alessandro

“…A combined experimental and theoretical investigation of Ag‐Pt sub‐nanometer clusters as heterogeneous catalysts in the CO→CO2 reaction (COox) is presented…”
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Ligand Structure Determines Nanoparticles' Atomic Structure, Metal-Ligand Interface and Properties by Rambukwella, Milan, Sakthivel, Naga Arjun, Delcamp, Jared H, Sementa, Luca, Fortunelli, Alessandro, Dass, Amala

“…The nature of the ligands dictates the composition, molecular formulae, atomic structure and the physical properties of thiolate protected gold nanomolecules,…”
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Transformation of Au144(SCH2CH2Ph)60 to Au133(SPh‑tBu)52 Nanomolecules: Theoretical and Experimental Study by Nimmala, Praneeth Reddy, Theivendran, Shevanuja, Barcaro, Giovanni, Sementa, Luca, Kumara, Chanaka, Jupally, Vijay Reddy, Apra, Edoardo, Stener, Mauro, Fortunelli, Alessandro, Dass, Amala

“…Ultrastable gold nanomolecule Au144(SCH2CH2Ph)60 upon etching with excess tert-butylbenzenethiol undergoes a core-size conversion and compositional change to…”
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Metal Tungstates at the Ultimate Two-Dimensional Limit: Fabrication of a CuWO4 Nanophase by Denk, Martin, Kuhness, David, Wagner, Margareta, Surnev, Svetlozar, Negreiros, Fabio R, Sementa, Luca, Barcaro, Giovanni, Vobornik, Ivana, Fortunelli, Alessandro, Netzer, Falko P

“…Metal tungstates (with general formula MWO4) are functional materials with a high potential for a diverse set of applications ranging from low-dimensional…”
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Atomistic Modeling of Spinel Oxide Particle Shapes and Reshaping under OER Conditions by Avcı, Öyküm N., Sementa, Luca, Fortunelli, Alessandro

“…The surface configurations of the low-index facets of a set of spinel oxides are investigated using DFT+U calculations to derive surface energies and predict…”
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Magnetic Ordering in Gold Nanoclusters by Agrachev, Mikhail, Antonello, Sabrina, Dainese, Tiziano, Ruzzi, Marco, Zoleo, Alfonso, Aprà, Edoardo, Govind, Niranjan, Fortunelli, Alessandro, Sementa, Luca, Maran, Flavio

“…Several research groups have observed magnetism in monolayer-protected gold cluster samples, but the results were often contradictory, and thus, a clear…”
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Lattice Strain Defects in a Ceria Nanolayer by Ma, Liying, Doudin, Nassar, Surnev, Svetlozar, Barcaro, Giovanni, Sementa, Luca, Fortunelli, Alessandro, Netzer, Falko P.

“…An ultrathin two-dimensional CeO2 (ceria) phase on a Cu(110) surface has been fabricated and fully characterized by high-resolution scanning tunneling…”
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Time‐dependent density‐functional study of the photoabsorption spectrum of Au25(SC2H4C6H5)18 anion: Validation of the computational protocol by Baseggio, Oscar, De Vetta, Martina, Fronzoni, Giovanna, Toffoli, Daniele, Stener, Mauro, Sementa, Luca, Fortunelli, Alessandro

“…A validation study of the computational protocol for predicting the optical properties of Monolayer‐Protected metal Clusters (MPCs) using time‐dependent…”
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Interface Effects on the Magnetism of CoPt-Supported Nanostructures by Barcaro, Giovanni, Sementa, Luca, Negreiros, Fabio R, Ferrando, Riccardo, Fortunelli, Alessandro

“…The magnetism of CoPt nanostructures supported on the MgO(100) surface is investigated via first-principles simulations using 1D models. Nanostructures with…”
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Atomistic Modelling of Si Nanoparticles Synthesis by Barcaro, Giovanni, Monti, Susanna, Sementa, Luca, Carravetta, Vincenzo

“…Silicon remains the most important material for electronic technology. Presently, some efforts are focused on the use of Si nanoparticles-not only for saving…”
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Reactive force field simulations of silicon clusters by Barcaro, Giovanni, Carravetta, Vincenzo, Sementa, Luca, Monti, Susanna

“…The fast and continuous growth of multidisciplinary approaches, consisting of the combination of various experimental techniques and computational methods…”
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Structural Motifs of Bimetallic Pt101―xAux Nanoclusters by DESSENS-FELIX, Maribel, PACHECO-CONTRERAS, Rafael, BARCARO, Giovanni, SEMENTA, Luca, FORTUNELLI, Alessandro, POSADA-AMARILLAS, Alvaro

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