Article
Chemistry, Multidisciplinary
Jan Hempelmann, Peter C. Mueller, Christina Ertural, Richard Dronskowski
Summary: Layered phase-change materials in the Ge-Sb-Te system exhibit multicenter bonding, which leads to distinct long-range effects in the solid state and explains the metavalent properties as well as the origin of bond-breaking and phase change behavior.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Robert O. Jones, Stephen R. Elliott, Richard Dronskowski
Summary: Phase-change memory materials (PCMs) have unique properties and significant applications. Recent research has focused on improving the materials by investigating their bonding mechanisms. Metavalent bonding, which combines characteristics of both metallic and covalent bonding, is proposed as a new mechanism applicable to PCMs and halide perovskite materials. However, it is discovered that PCMs violate the octet rule and possess two types of covalent bonds: two-center, two-electron (2c-2e) bonds and electron-rich, multicenter bonds (3c-4e bonds, hyperbonds) involving lone-pair electrons.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Raagya Arora, Umesh Waghmare, C. N. R. Rao
Summary: This study investigates various 2D lattices of Group IV chalcogenides to understand the nature of metavalent bonding (MVB). It is found that honeycomb lattices adhere to the 8-N rule and exhibit covalent bonding, while square and orthorhombic structures display in-plane MVB driven by p-p orbital interactions, with cationic lone pairs inducing out-of-plane puckering.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Jan Hempelmann, Peter C. Muller, Philipp M. Konze, Ralf P. Stoffel, Simon Steinberg, Richard Dronskowski
Summary: The article focuses on the chemical bonding in main-group IV chalcogenides and proposes a new method for describing the bonding nature. By projecting phononic force-constant tensors and using orbital-based quantitative measures of covalency, it concludes that many-center and n-center bonding is an appropriate description of the underlying quantum-chemical bonding mechanism for these materials, supporting the recent proposal of hyperbonded phase-change materials.
ADVANCED MATERIALS
(2021)
Review
Chemistry, Multidisciplinary
Philippe C. Hiberty, D. Danovich, Sason Shaik
Summary: This conversation recounts a panoramic story on bonding motifs discovered by VB theory, including charge-shift bonding and triplet-pair bonds, as well as new adventures in describing excited states. It highlights the development and insights of Valence Bond Theory.
ISRAEL JOURNAL OF CHEMISTRY
(2022)
Article
Energy & Fuels
Mohammed N. Ajour, Khaled O. Daqrouq, Arash Karimipour
Summary: This study investigates a passive heat control system using phase change materials for a battery connected to a solar system. By using fins in different configurations, the temperature distribution on the battery is optimized to reduce the maximum temperature. Shorter fins also help to reduce the volume fraction of the phase change materials and improve the charging efficiency.
JOURNAL OF ENERGY STORAGE
(2022)
Article
Chemistry, Multidisciplinary
Ludovica Guarneri, Stefan Jakobs, Alexander von Hoegen, Stefan Maier, Ming Xu, Min Zhu, Sophia Wahl, Christian Teichrib, Yiming Zhou, Oana Cojocaru-Miredin, Mohit Raghuwanshi, Carl-Friedrich Schoen, Marc Droegeler, Christoph Stampfer, Ricardo P. S. M. Lobo, Andrea Piarristeguy, Annie Pradel, Jean-Yves Raty, Matthias Wuttig
Summary: A new type of metavalent bond has been identified in higher chalcogenides, characterized by unique property combination and unconventional bond breaking. Studies on different compounds have shown sudden changes in multiple properties at critical concentrations, providing a blueprint for exploring the impact of metavalent bonding on materials properties and systematic changes in chemical bonding.
ADVANCED MATERIALS
(2021)
Article
Biochemistry & Molecular Biology
Jordan Gribben, Timothy R. Wilson, Mark E. Eberhart
Summary: The field of computationally aided molecular design faces the challenge of integrating chemical intuition and computation. Chemical intuition is traditionally based on the concept of chemical bonds, but calculating the physical properties of these bonds has been considered impossible. However, by introducing a new quantum chemical theory, we demonstrate that chemical bonds can be viewed as bond bundles connecting atoms, possessing energy and electron counts, and providing new insights into the structure and properties of molecules and materials.
Article
Polymer Science
Predrag Janosevic, Sanja Stojanovic, Ivana Stojanovic, Mirjana Janosevic, Stevo Najman
Summary: In this study, the biocompatibility and cell response to two commonly used orthodontic bonding materials were examined and compared. The self-curing material exhibited higher cytotoxicity towards fibroblasts compared to the light-curing material, while the response of macrophages varied depending on their states and the materials used.
Article
Chemistry, Multidisciplinary
Lipeng Hu, Bingcai Duan, Tu Lyu, Nan Lin, Chaohua Zhang, Fusheng Liu, Junqin Li, Matthias Wuttig, Yuan Yu
Summary: Composite engineering can enhance thermoelectric and mechanical properties of GeSe and other p-bonded chalcogenides by tuning carrier and phonon transport through the design of dual-phase composites. In this study, orthorhombic and rhombohedral dual-phase GeSe are created by tailoring chemical bonds, resulting in improved carrier concentration, carrier mobility, band degeneracy, and density-of-states effective mass. The inclusion of the rhombohedral phase also reduces thermal conductivity, and the addition of dopants further optimizes the material properties.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Mechanics
Shaimaa Sakin, Ozgur Anil, Murat Uzel, Abdullah Togay
Summary: This study investigates the bond-slip model in timber-to-timber bonding connections through experimental and numerical analysis. The effects of adhesive type, adhesive length, and reinforcement type on the bonding performance were examined. A proposed bond-slip model for timber bonding connections was developed based on experimental results. The specimens reinforced with steel mesh, using epoxy adhesive and a 350 mm adhesion length, demonstrated the most successful bond-slip behavior and load-carrying capacity.
MECHANICS BASED DESIGN OF STRUCTURES AND MACHINES
(2023)
Article
Chemistry, Physical
Amlan J. Kalita, Namrata Gohain, Abhik Bordoloi, Kusum K. Bania, Ankur K. Guha
Summary: This study demonstrates the existence of four normal covalent bonds and two dative covalent bonds in Rhodium-Scandium hetero-diatom, based on relativistic quantum chemical calculations.
Article
Materials Science, Multidisciplinary
Richard M. Christensen
Summary: This study defines the two bonding mechanisms of the elements in the Periodic Table: bond stretching effect and bond bending-bond shearing effect. By interpreting and applying these mechanisms, the elements can be categorized into ductile and brittle groups. Gold, lead, and thallium are the most ductile elements, while beryllium is the most brittle element.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2022)
Article
Chemistry, Multidisciplinary
Slavko Radenkovic, Sason S. Shaik, Benoit Braida
Summary: The study investigates the bonding in the recently synthesized NaBH3- cluster using the high level Valence Bond BOVB method, revealing a split and polarized weakly coupled electron-pair mechanism for stabilization. The Na-B bond is not a standard polar-covalent bond, but rather a combination of (major) dipole-dipole electrostatic interaction and (secondary) resonant one-electron bonding mechanism. This analysis extends to similar clusters and unifies the previously published views on this exotic bond.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Hajime Torii, Akari Kimura, Takanori Sakai
Summary: This study examines the mechanism of hydrogen-bond-enhanced halogen bonding and finds that the enhancement of electrostatic potential is nearly independent and additive for hydrogen bond and halogen bond, revealing the relationship between the strength and the extent of directionality of halogen bonding.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Physics, Condensed Matter
V. G. Orlov, G. S. Sergeev
PHYSICS OF THE SOLID STATE
(2017)
Article
Physics, Condensed Matter
V. G. Orlov, G. S. Sergeev
PHYSICA B-CONDENSED MATTER
(2018)
Article
Physics, Multidisciplinary
V. G. Orlov, G. S. Sergeev, Tetsuo Asaji, E. A. Kravchenko, Yu. F. Kargin
JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
(2010)
Article
Physics, Nuclear
N. I. Alekseev, M. A. Kalugin, A. S. Kulakov, A. P. Novosel'tsev, G. S. Sergeev, D. A. Shkarovskiy, M. S. Yudkevich
PHYSICS OF ATOMIC NUCLEI
(2014)
Article
Physics, Condensed Matter
V. G. Orlov, G. S. Sergeev
PHYSICS OF THE SOLID STATE
(2013)
Article
Physics, Condensed Matter
V. G. Orlov, G. S. Sergeev
SOLID STATE COMMUNICATIONS
(2013)
Article
Materials Science, Multidisciplinary
V. G. Orlov, G. S. Sergeev, E. A. Kravchenko
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2019)
Article
Crystallography
V. G. Orlov, G. S. Sergeev
CRYSTALLOGRAPHY REPORTS
(2019)
Article
Nanoscience & Nanotechnology
V. G. Orlov, G. S. Sergeev
Summary: The electronic band structure and charge density distribution in trigonal Se and Te were theoretically studied to clarify the uncertainty regarding the types of chemical bonding in their crystals and to reconsider the role of valence s- and p-electrons in bonding. It was found that valence s- and p-electrons contribute significantly to the charge density of different types of bond critical points (BCPs), and a new computational approach was proposed.
Article
Physics, Multidisciplinary
E. A. Kravchenko, V. G. Orlov, G. S. Sergeev
JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
(2020)
Proceedings Paper
Physics, Atomic, Molecular & Chemical
V. G. Orlov, E. A. Kravchenko, Tetsuo Asaji, G. S. Sergeev, Yu F. Kargin, O. S. Volkova, A. N. Vasil'ev
HYPERFINE INTERACTIONS
(2010)
Article
Physics, Condensed Matter
Shivani Gohri, Jaya Madan, Rahul Pandey
Summary: This study improves the efficiency of SnS-based solar cells by implementing the glancing angle deposition approach and introducing a CZTSSe layer. The findings offer valuable insights for enhancing the design of SnS-based solar cells and making them more efficient.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Mahboubeh Yeganeh, Davoud Vahedi Fakhrabad
Summary: The lattice thermal conductivity of CdO monolayer was investigated, and it was found to be lower than that of bulk CdO due to the lower phonon lifetime and phonon group velocity. As a result, the monolayer exhibits higher thermoelectric efficiency compared to the bulk counterpart.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Shivam Srivastava, Prachi Singh, Anjani K. Pandey, Chandra K. Dixit
Summary: In this research paper, a novel equation of state (EOS) based on finite strain theories is proposed for predicting the thermo elastic properties of various materials. Extensive analysis and comparison with existing models and experimental data demonstrate the validity and effectiveness of the proposed EOS in capturing the unique thermodynamic behavior of nanomaterials, bulk metallic glasses, and superconductors. This research is of great importance in the fields of materials science, nanotechnology, and condensed matter physics.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Subrata Das, Sanjoy Kr Mahatha, Konstantin Glazyrin, R. Ganesan, Suja Elizabeth, Tirthankar Chakraborty
Summary: In this study, we investigated the structural evolution of Tb2Ti2O7 under external pressure and temperature, and confirmed the occurrence of an isostructural phase transition beyond 10 GPa pressure. This transition leads to changes in lattice parameters and mechanical properties, which can be understood in terms of localized rearrangement of atoms.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Hamze Mousavi
Summary: It has been found that undoped graphene sheet has zero states at the Fermi energy level, making it difficult for Cooper pairing to occur in the superconductive state. However, T-graphene, with physical properties similar to graphene, exhibits metallic behavior and has available electron states near the Fermi level. The gap equation for the s-wave superconductive state is derived based on the attractive Hubbard model and the Bogoliubov de Gennes equation for this two-dimensional metallic system. It is found that a nonzero critical temperature, τ, exists for different levels of electron-electron interaction, ǫ. τ has higher values when the system has electronic half band-filling, but decreases when the system does not have half band-filling. However, τ vanishes when ǫ becomes small enough near the band edges.
SOLID STATE COMMUNICATIONS
(2024)
