A5033010845- Advanced Chemical Physics Studies
- Boron and Carbon Nanomaterials Research
- Energetic Materials and Combustion
- Spectroscopy and Laser Applications
- MXene and MAX Phase Materials
- Atmospheric Ozone and Climate
- High-pressure geophysics and materials
- Graphene research and applications
- Atomic and Molecular Physics
- Hydrogen Storage and Materials
- Laser-induced spectroscopy and plasma
- Metal and Thin Film Mechanics
- 2D Materials and Applications
- Crystallography and molecular interactions
- Intermetallics and Advanced Alloy Properties
- Thermal and Kinetic Analysis
- Superconductivity in MgB2 and Alloys
- nanoparticles nucleation surface interactions
- Combustion and Detonation Processes
- Catalytic Processes in Materials Science
- ZnO doping and properties
- Atmospheric chemistry and aerosols
- Ion-surface interactions and analysis
- Perovskite Materials and Applications
- Advanced Photocatalysis Techniques
Sichuan University
2016-2025
Wuhan Institute of Technology
2024-2025
China State Construction Engineering (China)
2025
Xi'an Technological University
2024
National Changhua University of Education
2023
Jishou University
2023
University College London
2022
Northeastern University
2020-2021
Chengdu University
1996-2021
University of Science and Technology of China
2021
ABSTRACT In this paper, the electronic structures of NbO 2 and Nb O 5 are theoretically experimentally analyzed. The oxides in samples mainly consisted NbO, whereas outmost layer is . After exposure to air, outermost on all niobium photoelectrons from first 2–4 Å contribute spectra, so valence band structure can be confirmed ultraviolet photoelectron spectroscopy (UPS). By comparing UPS with density state results, distinguished each other, then was deconvoluted into several states. agreement...
Stable geometries, electronic structures, and magnetic properties of the ZnO monolayer doped with 3d transition‐metal (TM) (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu) atoms substituting cation Zn have been investigated using first‐principles pseudopotential plane wave method within density functional theory (DFT). It is found that these nine atomic species can be effectively in formation energies ranging from −6.319 to −0.132 eV. Furthermore, structures modified by such doping. The results show...
Recently, single-layer group III monochalcogenides have attracted both theoretical and experimental interest at their potential applications in photonic devices, electronic solar energy conversion. Excited by this, we theoretically design two kinds of highly stable IV-V ($\mathrm{IV}=\mathrm{Si},\mathrm{Ge}$, Sn; $\mathrm{V}=\mathrm{N}$ P) V-IV-III-VI P; $\mathrm{III}=\mathrm{Al},\mathrm{Ga}$, In; $\mathrm{VI}=\mathrm{O}$ S) compounds with the same structures via first-principles...
Which is the first step in decomposition process of nitromethane a controversial issue, proton dissociation or C-N bond scission. We applied reactive force field (ReaxFF) molecular dynamics to probe initial mechanisms nitromethane. By comparing impact on (010) surfaces and without (only heating) for simulations, we found that pyrolysis nitromethane, decomposes same time scale as but nonimpact simulation, takes place at later time. At end these large number clusters are formed. analyzing...
A multilayer metal-dielectric-metal nanostructure is proposed to enhance the absorption in graphene a near-infrared region. The main feature of structure generation strong magnetic response within dielectric spacer, which directly related enhancement over 22 times higher than that free-standing monolayer graphene. We also show can be easily controlled by adjusting geometry propose structure. simple structural configuration and flexible tunability are beneficial for practical fabrication...
Recently, Group-V monolayer elements, especially the novel allotropes of arsenene and antimonene, have attracted significant attention. Motivated by this, we employed first principles to systemically investigate properties seven new antimonene. Through analysis cohesive energy phonon mode dispersion, proved their high dynamical stability. Thermodynamics were also considered with Debye temperature, heat capacity Gibb's free energy, which revealed basic thermal thermo-dynamic stability at...
Recognized as an astrophysical molecule, MgC2 has garnered significant attention. In this study, we employed the DW-SA-CASSCF/icMRCI+Q/AV(Q+d)Z (Dynamic-weighting-state-averaged-complete active space self-consistent field/Internally contracted multi reference configuration interaction with Davidson correction based on augmented valence quadruple zeta added diffuse and polarization functions) method to compute high-precision ab initio energy points. A neural-network approach was subsequently...
A full-dimensional potential energy surface (PES) for the 3A″ state of [CCO] system has been constructed using neural networks (NNs) with permutationally invariant polynomials. This global analytical PES was accurately fitted from 9293 ab initio energies at MRCI + Q/aug-cc-pVTZ level theory. Based on newly developed surfaces, microscopic chemical reaction mechanisms O(3P) C2(X1Σg+) → CO(X1Σ+) C(3P) reactive collision were investigated quasi-classical trajectory (QCT) method. The cross...
The CaC2 molecule, as an interstellar species that has already been detected, attracted significant attention. To date, studies on the potential energy surface (PES) and reaction dynamics of are largely lacking. In this work, ab initio values were obtained for 3877 configurations using icMRCI+Q method, these energies subsequently fitted a neural network approach. During parameter optimization, trust region framework (TRF) which superior performance compared to previously used...
The performance of a semiconductor device is critically determined by microscopic excited-state carrier dynamics (ESCD), and tuning ESCD enables specific optoelectronic functions. In the realm devices, III-V-semiconductor-based superlattices...
Abstract The bond dissociation energy (BDE) for removal of the NO 2 group eleven CHNO nitro‐containing explosive molecules is studied to find its correlation with impact sensitivity. BDE in nitroaromatic nitro alkyl, and esters calculated using B3LYP method Density Functional Theory 6‐31G* basis set. relationship between sensitivities weakest C‐NO values examined. results indicate a nearly linear sensitivity ratio value total molecular energy.
Abstract The first principle density functional theory method SIESTA has been used to compute the band gap of several polynitroaromatic explosives, such as TATB, DATB, TNT, and picric acid. In these systems, weakest bond is one between an NO 2 group aromatic ring. dissociation energy (BDE) alone cannot predicate relative sensitivity impact four systems correctly. It was found that their could be explained by considering BDE value crystal state together. © 2009 Wiley Periodicals, Inc. Int J...