A5012617304- Nanocluster Synthesis and Applications
- Catalytic Processes in Materials Science
- Advanced Chemical Physics Studies
- Boron and Carbon Nanomaterials Research
- Machine Learning in Materials Science
- Quantum Dots Synthesis And Properties
- Graphene research and applications
- MXene and MAX Phase Materials
- 2D Materials and Applications
- Inorganic Fluorides and Related Compounds
- Fullerene Chemistry and Applications
- Nanomaterials for catalytic reactions
- Inorganic Chemistry and Materials
- Electrocatalysts for Energy Conversion
- Advanced Nanomaterials in Catalysis
- Gold and Silver Nanoparticles Synthesis and Applications
- Luminescence and Fluorescent Materials
- Iron-based superconductors research
- Copper-based nanomaterials and applications
- Transition Metal Oxide Nanomaterials
- Bone Tissue Engineering Materials
- Catalysis and Oxidation Reactions
- Advanced Condensed Matter Physics
- Graph Labeling and Dimension Problems
- Computational Drug Discovery Methods
Inner Mongolia Normal University
2022-2025
Dalian University of Technology
2018-2023
Dalian University
2019-2021
Open AccessCCS ChemistryRESEARCH ARTICLE1 Dec 2021Superatomic Signature and Reactivity of Silver Clusters with Oxygen: Double Magic Ag17– Geometric Electronic Shell Closure Baoqi Yin†, Qiuying Du†, Lijun Geng, Hanyu Zhang, Zhixun Luo, Si Zhou Jijun Zhao Yin† State Key Laboratory for Structural Chemistry Unstable Stable Species, Institute Chemistry, Chinese Academy Sciences, Beijing 100190 University 100049 †B. Yin Q. Du contributed equally to this work.Google Scholar More articles by author...
Gas-phase metal clusters have been a subject of research interest for allowing reliable strategies to explore the stability and reactivity materials at reduced sizes with atomic precision. Here we prepared well-resolved copper cluster anions Cun– (n = 7–37) systematically studied their O2, NO, CO. We found remarkable an open-shell Cu18–, which is comparable closed-shell Cu17– Cu19– within picture electronic shell model. Even without having magic number valence electrons, intriguingly,...
Searching for practicable half-metallic ferromagnets (HMFs) with a high Curie temperature and large magnetic anisotropic energy is crucial advancing next-generation spintronic devices. Here, we predict promising material, Mn-doped sodalite-like boron nitride (Mn@SOD-BN), using density functional theory. Specifically, Mn@SOD-BN possesses 100% spin polarization half-metal direct bandgap of about 2.05 eV, which can effectively prevent spin-flip scattering during transport. exhibits robust...
The comprehensive genetic algorithm (CGA) incorporated with density functional theory (DFT) calculations were used for a global search of the potential energy surfaces M@Au12 (M = 3d–5d) clusters. feasibility revTPSS was confirmed by comparison between experimental and calculated data such as bond lengths vibrational frequencies transition metal dimers. We found ground state structures Mo/W@Au12 clusters to be perfect icosahedron cage. V/Nb/Ta/Tc/Re@Au12 have distorted cages owing...
Assemblies of clusters have been sought for a long time to synthesize new materials with unprecedented physical phenomena or integrate desired functionalities technological applications. However, except some carbon fullerenes and ligated clusters, little progress has made in achieving assemblies other due their tendency agglomeration. Here we study interaction dimers 34 well-studied endohedrally doped (i.e., superatoms) propose the criteria such superatoms be potential building blocks terms...
Metal doped Au<sub>12</sub> clusters have tunable catalytic activity for CO oxidation by M–Au bond order and d orbital center.
An unbiased global search was employed to explore the low-energy structures of SnN, SnN−, and SnNCl− clusters with N = 4–20 atoms based on genetic algorithm combined density functional theory calculations. Some unprecedented isomers are reported for SnN clusters. The theoretical electronic properties such as binding energy per atom, ionization potential, adiabatic detachment energy, vertical compare well experimental data. Based equilibrium structures, simulated photoelectron spectra in good...
Size-selected anionic silicon clusters, Sin- (n=14-20), have been investigated by photoelectron spectroscopy and density functional theory (DFT) calculations. Low-energy structures of the clusters are globally searched for using a genetic algorithm based on DFT The electronic states VDEs simulated ten functionals compared to experimental results. We systematically evaluated calculation energetics clusters. CCSD(T) single-point energies MP2 optimized geometries selected isomers also used as...
FeNiN 5 (OH 2 ) and CoNiN exhibit excellent ORR catalytic activity, superior to Pt catalyst.
Silver-based materials are reported to have remarkable catalytic activity toward CO oxidation after O2 pretreatment, which less expensive in comparison with conventional catalysts such as gold and platinum. However, the regulatory role of atomic O that is inevitably present on silver surface remains unclear due complicated circumstances condensed phases. Here we investigated clusters doped by a single atom AgnO+ (n = 7–11, 15, 19, 22) experimental mass spectrometry combined ab initio...
Single atom alloy AgCu catalysts have attracted great attention, since doping the single Cu introduces narrow free-atom-like 3d states in electronic structure. These peculiar can reduce activation energies some reactions and offer valuable guidelines for improving catalytic performance. However, geometric tuning effect of atoms Ag structure-activity relationship remain unclear. Here, we prepared well-resolved pristine Agn- as well Agn-1Cu- Agn-1Au- (n = 7-20) clusters investigated their...
Great efforts have been devoted to understanding the stability and reactivity of silver clusters, which usually depend on geometric structures, electronic configuration, cluster size. Despite fact that jellium model Wulff construction rule successfully rationalized stable clusters with "magic number" behavior, some experiments imply 48 valence electrons also possess puzzling enhanced stability. In this work, using a recently developed deep learning technology, i.e., graph attention network...
Cluster-assembled materials have long been pursued as they provide unprecedented opportunities to integrate desired functionalities in technological devices. However, patterning clusters ordered phases avoid of agglomeration remains challenging. Here we propose a strategy construct stable two-dimensional (2D) superlattices by using tetrahedral covalently linked oxygen atoms. When satisfying the closed shells both molecular and atomic orbitals for linkers, respectively, assembled 2D exhibit...
Abstract Detection of explosive molecules is an important challenge due to the aggravating global terrorism. It known that surface‐enhanced resonance Raman scattering (SERRS) a promising analysis technique for detecting various analytes in complex samples its high signal enhancement. Using density functional theory, enhancement effect SERRS FOX‐7 adsorbed on M@Au 12 and M@Ag (M V − , Nb Cr, Mo, W, Mn + ) clusters explored. found electronic excitations can strongly enhance visible infrared...
The lowest energy structure of Ta<sub>4</sub>B<sub>18</sub> shows a conflicting aromaticity and is assembled from four planar molecular Ta@B<sub>9</sub> units.
We report a joint experimental and theoretical study on the stability reactivity of Bin+ (n=5-33) clusters. The alternating odd-even effect reaction rates clusters with NO is observed, Bi7+ finds most inertness. First-principles calculation results reveal that lowest energy structures Bi6-9+ exhibit quasi-spherical geometry pertaining to jellium shell model; however, (n≥10) adopt assembly structures. prominent associated its highly symmetric structure superatomic states magic number 34e...