Article
Materials Science, Multidisciplinary
Manoj Settem, Pranav Kumar, Ilaksh Adlakha, Anand K. Kanjarla
Summary: This study investigates the shell structure in core@shell nanoalloys, where the core is composed of smaller atoms and covered by a thin shell of larger atoms. The mismatch strain caused by the size difference between the core and shell atoms plays a crucial role in determining the arrangement of the shell. Binary alloy systems with various lattice mismatches are considered, and it is found that the shell structure undergoes transformations accompanied by the reconstruction of {100} facets into pseudo hexagonal (p-Hex) surfaces. The stability regime and the fraction of p-Hex surfaces are strongly influenced by the lattice mismatch. Comparison between p-Hex and {111} surfaces reveals significant differences in atomic pressure. Furthermore, it is observed that p-Hex reconstruction is favored in thicker shells as well.
Article
Electrochemistry
Hubert Szabat, Jan Pawlowski, Piotr Polczynski, Rafal Jurczakowski
Summary: In this study, platinum core-palladium shell nanoparticles were synthesized with precise control of shell thickness to submonolayer precision. The highest electrocatalytic properties were exhibited when the shell thickness was only one monolayer thick, emphasizing the need for precise control of shell thickness in heterogeneous catalysis applications. The study demonstrated the easy preparation of large quantities of core-shell nanoparticles in batch reactors using chemical methods, with the ability to tailor shell thickness from 1 to 10 monoatomic layers.
ELECTROCHEMISTRY COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Xiaoyu Qiu, Veronica Pawlik, Shan Zhou, Jing Tao, Younan Xia
Summary: Two growth patterns of Au atoms on penta-twinned Pd decahedra were reported, resulting in asymmetric Pd-Au Janus icosahedra and anisotropic Pd@Au core-shell starfishes, respectively. The injection rate of Au(III) ions determined the growth pattern, with slow injection leading to asymmetric growth and fast injection resulting in symmetric growth. Mechanistic analysis revealed the formation process of the two heterostructures.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Anchal Yadav, Bart Follink, Alison M. Funston
Summary: This article presents a generalized synthetic procedure for hybrid nanoparticles, which allows for different product orientations by simply changing the metal anion under the same experimental conditions. Various hybrid nanoparticles have been successfully synthesized using this method, highlighting its versatility and translatability across different materials. Insight into the growth mechanism of different morphologies paves the way for the rational and generalized synthesis of hybrid nanoparticles.
CHEMISTRY OF MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Carolina Martinez-Strasser, Yuriko Baba, Alvaro Diaz-Fernandez, Francisco Dominguez-Adame
Summary: The study investigates novel spherical core-shell nanoparticles with band inversion, showing robust midgap bound states and the tunability of energy levels through shell thickness. This discovery opens up possibilities for applications in electronics and optoelectronics.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Chemistry, Multidisciplinary
Ying Wan, Huilong Liu, Zhengxing Chen, Chao Wu, Qixin Zhong, Ren Wang, Wei Feng, Xianfu Chen, Jinliang Zhang, Tao Wang, Zunmin Zhang, Bernard P. Binks
Summary: The construction of 2D Janus biointerfaces and 3D enteric biomaterials was achieved through the self-adaptation of 1D protein-polysaccharide nanostructures at the oil-water interface. These biomaterials consist of a protein dermis that accommodates oil droplets as a reservoir for bioactive compounds, and a polysaccharide epidermis that protects them from gastric degradation. The retention time of a bioactive cargo in the intestinal tract can be controlled by adjusting the thickness of the epidermis. This study highlights the importance of skin-inspired construction of enteric biomaterials using self-adaptation of 1D nanostructures at the oil-water interface, which can be tailored for specific therapeutic efficacies in intestinal treatments.
Article
Chemistry, Physical
Hamed Akbarzadeh, Esmat Mehrjouei, Mohsen Abbaspour, Sirous Salemi, Hamzeh Yaghoubi, Zohreh Hajizadeh
Summary: In recent years, the stability of Au-Rh nanoparticles with different chemical arrangements at room temperature has been investigated. The results show that placing Au atoms in the core position leads to the highest strain and instability, while placing Rh atoms in the core position and Au atoms in the shell position reduces the strain and surface energy, respectively, and increases the stability of the nanoparticles. Therefore, the groups of Rh-ball-Au-cup, Rh|Au Janus, and Rh-core@Au-shell are known to have the highest stability among the different chemical arrangements of Au-Rh nanoparticles.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Chemistry, Physical
Weiqi Bian, Fuyi Chen, Zhen Li, Bo Kou, Tao Jin, Longfei Guo, Quan Tang
Summary: The early stage of oxidation on Pd-6@Ag-32 and Ag-6@Pd-32 core-shell nanoalloys is analyzed using first-principles atomistic thermodynamics, revealing that nanoalloys with more surface silver atoms tend to possess higher surface phase stability.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Nanoscience & Nanotechnology
Wei Huang, Xiaoyue Wu, Yifan Zhao, Yanhua Liu, Bo Zhang, Mingxin Qiao, Zhou Zhu, Zhihe Zhao
Summary: A Janus-inspired core-shell structure bone scaffold was designed to achieve the self-programmed release of melatonin at different concentrations, clearing the residual tumor cells and promoting bone repair. The scaffold showed differential release of melatonin, with low doses promoting osteogenesis and high doses inhibiting tumor growth.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Engineering, Chemical
Ali Ahmadi-Dehnoei, Somayeh Ghasemirad
Summary: Novel nanocomposite pressure-sensitive adhesives (PSAs) with diverse adhesion properties were designed using core-shell nanoparticles and acrylic encapsulation. The structural characteristics of the nanoparticles, such as acrylic composition, shell thickness, and grafting density, were found to significantly impact the peel and shear strengths of the PSAs. By optimizing the design of the core-shell nanoparticles, improvements in adhesion strength were achieved, showing the potential for creating high-performance PSAs with tailored properties.
INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES
(2021)
Article
Materials Science, Multidisciplinary
P. Pankaj, Saswata Bhattacharyya, Subhradeep Chatterjee
Summary: Bimetallic nanoparticles exhibit diverse morphologies, and their development is influenced by spinodal decomposition and wetting behavior. Confined spinodal decomposition leads to the formation of compositionally modulated rings on the surface of the nanoparticles, which eventually coarsen and break down to form core-shell or Janus structures. The final morphology depends on the contact angle and particle size.
Article
Chemistry, Multidisciplinary
Yan Wen, Wen-Hui Cheng, Yi-Rong Wang, Feng-Cui Shen, Ya-Qian Lan
Summary: The report presents a laboratory-designed catalyst that efficiently converts carbon dioxide into ethylene. The catalyst has a high specific surface area, abundant active sites, and a hydrophobic interface constructed by polytetrafluoroethylene, which improves the efficiency of CO2 electroreduction.
Article
Construction & Building Technology
Tong Zhang, Hehua Zhu, Chao Guo, Zhiguo Yan
Summary: A multiscale model was established to predict the thermal property of cementitious matrices containing micro core-shell particles, quantifying the coupling effects of composition, microstructural, and physical aspects. Numerical parameter analysis revealed that thermal conductivity and volume fractions of composition phases dominate the thermal design range of FCCs, while the size-dependent interfacial thermal conductance matters more with lower thermal conductivity of the shell material compared to the core material.
CONSTRUCTION AND BUILDING MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Venkatesha Narayanaswamy, Imaddin A. Al-Omari, Aleksandr S. Kamzin, Bashar Issa, Ihab M. Obaidat
Summary: Magnetically hard-soft core-shell ferrite nanoparticles were synthesized using an organometallic decomposition method. The magnetic properties and magnetic heating efficiency for magnetic hyperthermia applications were investigated, and it was found that the core-shell structure exhibited superior performance.
Article
Chemistry, Multidisciplinary
Virginie Vergnat, Benoit Heinrich, Michel Rawiso, Rene Muller, Genevieve Pourroy, Patrick Masson
Summary: In this study, a three-step synthesis method was used to prepare non-aggregated iron oxide nanoparticles with polystyrene or polymethyl methacrylate shells. After polymerization, the overall diameter increased to 60 nm, exhibiting similar solution behavior and rheological properties in the molten state as star polymers. Strategies to enhance the screening of nanoparticle cores with polymer shells were discussed.
Article
Chemistry, Physical
D. Schmidt, G. G. Asara, F. Baletto
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Kevin Rossi, Gian Giacomo Asara, Francesca Baletto
Article
Chemistry, Physical
Piero Ferrari, Laia Delgado-Callico, Peter Lievens, Francesca Baletto, Ewald Janssens
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Laia Delgado-Callico, Piero Ferrari, Joost M. Bakker, Francesca Baletto, Ewald Janssens
Summary: Noble gas chemistry is intriguing due to the ability of noble gases to form chemical bonds with metal ions, despite having closed electronic configurations. The theoretical descriptions of metal ion-noble gas complexes are still debated, highlighting the need for accurate experimental data. Infrared spectra of MArn+ (n = 3-5; M = Au, Ag, Pd) complexes were used as benchmark data, with varying levels of theory providing differing degrees of agreement with the experimental results.(Functionals of a higher level of complexity do not consistently provide a better agreement with the experiment; this is particularly the case for the B3LYP hybrid functional that performs worse than the PBE GGA functional.)The inclusion of dispersion corrections and the use of large basis sets are crucial for understanding the interaction between M+ and argon atoms.
THEORETICAL CHEMISTRY ACCOUNTS
(2021)
Article
Chemistry, Physical
Mirko Vanzan, Robert M. Jones, Stefano Corni, Roberto D'Agosta, Francesca Baletto
Summary: This study investigates the formation process of AuRh nanoalloys and the correlation between their structure and properties using Molecular Dynamics calculations and Density Functional Theory.
Article
Multidisciplinary Sciences
ClaudioW Zeni, Kevin Rossi, Theodore Pavloudis, Joseph Kioseoglou, Stefano de Gironcoli, Richard E. Palmer, Francesca Baletto
Summary: Efficient theoretical methods for the structural analysis of nanoparticles are crucial, and this study demonstrates the use of machine-learning force fields and a data-driven approach to investigate the thermodynamic stability and melting process of gold nanoparticles. By developing machine learning force fields based on Density Functional Theory calculations, the study accurately predicts nanoparticle melting temperatures and characterizes the solid-liquid phase change mechanism.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Piero Ferrari, Laia Delgado-Callico, Olga Lushchikova, Matias Bejide, Frank J. Wensink, Joost M. Bakker, Francesca Baletto, Ewald Janssens
Summary: In this study, the bonding nature between small gold clusters and noble gas atoms was investigated using mass spectrometry, infrared spectroscopy, and density functional theory calculations. The results showed that each gold cluster can form covalent bonds with noble gas atoms, with the strength of the bond increasing with the atomic radius of the noble gases. However, the covalent bonding character is limited to the atop-coordinated atoms.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Physics, Condensed Matter
W. Zhao, R. M. Jones, R. D'Agosta, F. Baletto
Summary: This study demonstrates that the optical properties of Au-32, Cu-32, and Ag-32 change when their fullerene structures inflate and deflate. The extinction spectra show significant differences, with a red-shift in the optical spectrum observed as the fullerenes inflate. The changes in the optical spectra cannot be solely attributed to variations in the HOMO-LUMO gap.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Robert M. Jones, Kevin Rossi, Claudio Zeni, Mirko Vanzan, Igor Vasiljevic, Alejandro Santana-Bonilla, Francesca Baletto
Summary: The relationship between the structure and chemophysical properties of a nanoparticle is complex and non-trivial. Characterization experiments, simulations, and calculations can help identify the variables that influence a property, while computational characterization of geometry and chemical ordering can determine descriptors connected to stability and performance. The open-source library Sapphire introduces a modular approach to classify nanoparticle structures and uses geometric descriptors to predict catalytic activity.
FARADAY DISCUSSIONS
(2023)
Article
Chemistry, Physical
Vagner Alexandre Rigo, Francesca Baletto
Summary: This first-principles study reveals that Pt-38 nanoparticles can be used as catalysts for ethanol reactions. The adsorption properties of ethanol on Pt-38 are investigated, and it is found that Pt-based nanoclusters are effective catalysts. The Pt-38 catalyst promotes ethanol catalysis due to its shorter Pt-O distance and higher energy barrier for the cleavage of the hydroxyl O-H ethanol bond.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Francisco Martinez-Espinar, Antoni Salom-Catala, Emma Breso-Femenia, Carmen Claver, Francesca Baletto, Josep M. Ricart, Bruno Chaudret, Jorge J. Carbo, Cyril Godard, Sergio Castillon
Summary: Ru and Rh nanoparticles catalyze the selective H/D exchange in phosphines using D2 as the deuterium source. The position of the deuterium incorporation is determined by the structure of the P-based substrates, while activity depends on the nature of the metal, the properties of the stabilizing agents, and the type of the substituent on phosphorus. The appropriate catalyst can thus be selected either for the exclusive H/D exchange in aromatic rings or also for alkyl substituents.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Piero Ferrari, Laia Delgado-Callico, Olga Lushchikova, Gao-Lei Hou, Francesca Baletto, Joost M. Bakker, Ewald Janssens
Summary: The physicochemical properties of small metal clusters are strongly influenced by their precise geometry. This study investigated the lowest-energy structures of Pd-doped gold clusters using experimental spectroscopy and computational modeling, revealing the significant Pd-Au interaction and the 2D to 3D transition induced by Pd doping at smaller cluster sizes than for pure gold clusters. Despite the strong interaction, recognizable cluster geometries were maintained in Pd-doped clusters up to n = 7.
NANOSCALE ADVANCES
(2021)
Article
Chemistry, Multidisciplinary
Elena Gazzarrini, Kevin Rossi, Francesca Baletto
Summary: The study investigates the impact of the formation process of Cu nanoparticles on the distribution of adsorption sites and their activity. Annealed or coalesced nanoparticles show a homogeneous distribution of non-equivalent adsorption sites, while atom-by-atom grown nanoparticles exhibit a more marked occurrence of adsorption sites corresponding to adatoms and small islands on specific facets.
Article
Chemistry, Multidisciplinary
Laia Delgado-Callico, Kevin Rossi, Raphael Pinto-Miles, Pascal Salzbrenner, Francesca Baletto
Summary: Analyzing the distribution of atomic-pair distances can distinguish the melting transition of different late-transition metal nanoparticles; The second peak in the pair-distance distribution function disappears when nanoparticles melt, regardless of material, shape, size, and environment; Calculating the melting temperature using cross-entropy provides a straightforward approach with a quasi-first order transition at the phase-change temperature.
Article
Materials Science, Multidisciplinary
Omar Lopez-Estrada, Emilio Orgaz, Francesca Baletto
JOURNAL OF MATERIALS CHEMISTRY C
(2020)
