A5054198984- Advanced Chemical Physics Studies
- Boron and Carbon Nanomaterials Research
- Graphene research and applications
- Magnetic and transport properties of perovskites and related materials
- Shape Memory Alloy Transformations
- Civil and Geotechnical Engineering Research
- Asphalt Pavement Performance Evaluation
- Geotechnical Engineering and Underground Structures
- Geomechanics and Mining Engineering
- Machine Learning in Materials Science
- Inorganic Chemistry and Materials
- Drilling and Well Engineering
- 2D Materials and Applications
- Tunneling and Rock Mechanics
- High Entropy Alloys Studies
- Numerical methods in engineering
- Ultrasound and Cavitation Phenomena
- Spectroscopy and Quantum Chemical Studies
- Inorganic Fluorides and Related Compounds
- nanoparticles nucleation surface interactions
- Magnetism in coordination complexes
- Grouting, Rheology, and Soil Mechanics
- Structural Response to Dynamic Loads
- Smart Materials for Construction
- Engineering Structural Analysis Methods
Dalian University of Technology
2015-2024
Northeastern University
2019-2023
Chinese Academy of Sciences
2017-2023
Institute of High Energy Physics
2023
China Spallation Neutron Source
2023
Nanjing University of Aeronautics and Astronautics
2023
University of Göttingen
2023
Beijing University of Posts and Telecommunications
2023
Huazhong University of Science and Technology
2022
Wuhan University of Science and Technology
2021
V<sub>3</sub>Si<sub>12</sub><sup>−</sup> has a bicapped hexagonal antiprism structure and exhibits ferromagnetic behavior.
Exploring novel materials with superior elastocaloric effect (eCE) is a central issue for the development of eCE refrigeration technique. In this work, we report giant adiabatic temperature change ΔTad −20.4 K in 〈100〉-textured all-d-metal Ni50Mn31.75Ti18.25 bulk alloy. The value, comparable to that sate-of-the-art Ni–Ti alloys, surpasses existing conventional Ni–Mn-based alloys. Investigations show attributed large lattice volume during martensitic transformation and negligible negative...
Cluster, as the aggregate of a few to thousands atoms or molecules, bridges microscopic world and molecules macroscopic condensed matters. The physical chemical properties cluster are determined by its ground state structure, which is significantly different from bulk structure sensitively relies on size. As well-known nondeterministic polynomial-time hard problem, determining challenging task due extreme complexity high-dimensional potential energy surface (PES). Genetic algorithm (GA) an...
Our<italic>ab initio</italic>global searches reveal the lowest-energy cage for B<sub>28</sub>, which is built from two B<sub>12</sub>units and prevails over competing structural isomers such as planar, bowl, tube.
Vanadium-doped silicon cluster anions, V3Sin– (n = 3–14), have been generated by laser vaporization and investigated anion photoelectron spectroscopy. The vertical detachment energies (VDEs) adiabatic (ADEs) of these clusters were obtained. Meanwhile, genetic algorithm (GA) combined with density functional theory (DFT) calculations are employed to determine their ground-state structures systematically. Excellent agreement is found between experiment. Among the clusters, V3Si5–, V3Si9–,...
Structural, thermodynamic, and vibrational characteristics of water clusters up to six molecules incorporating a single sodium ion [Na+(H2O)n (n = 1–6)] are calculated using comprehensive genetic algorithm combined with density functional theory on global search, followed by high-level ab initio calculation. For n ≥ 4, the coordinated number for minimum is 4 outer connecting hydrogen bonds. The charge analysis reveals electron transfer between ions molecules, providing an insight into...
Giant perpendicular magnetic anisotropy is found in a 5d transition-metal adatom decorated two dimensional (2D) polyphthalocyanine framework (TM@Pc) by means of first-principles calculations.
The anionic silicon clusters doped with three boron atoms, B3Sin- (n = 4-10), have been generated by laser vaporization and investigated anion photoelectron spectroscopy. vertical detachment energies (VDEs) adiabatic (ADEs) of these are determined. lowest energy structures 4-10) globally searched using genetic algorithm incorporated density functional theory (DFT) calculations. spectra, VDEs, ADEs simulated B3LYP/6-311+G(d) Satisfactory agreement is found between experiment. Most the...
Protonated water cluster is one of the most important hydrogen-bond network systems. Finding an appropriate DFT method to study properties protonated clusters can substantially improve economy in computational resources without sacrificing accuracy compared high-level methods. Using MP2 and CCSD(T) methods as well experimental results benchmark, we systematically examined effect seven exchange-correlation GGA functionals (with BLYP, B3LYP, X3LYP, PBE0, PBE1W, M05-2X, B97-D parametrizations)...
Abstract We propose a series of icosahedral matryoshka clusters A@B 12 @A 20 (A = Sn, Pb; B Mg, Zn, Cd), which possess large HOMO-LUMO gaps (1.29 to 1.54 eV) and low formation energies (0.06 0.21 eV/atom). A global minimum search using genetic algorithm density functional theory calculations confirms that such onion-like three-shell structures are the ground states for these 21 binary clusters. All clusters, including two previously found ones, i.e., [As@Ni @As ] 3− [Sn@Cu @Sn 12− , follow...