A5029536490- Boron and Carbon Nanomaterials Research
- Boron Compounds in Chemistry
- Organoboron and organosilicon chemistry
- MXene and MAX Phase Materials
- Fullerene Chemistry and Applications
- Graphene research and applications
- Advanced Chemical Physics Studies
- Synthesis and Properties of Aromatic Compounds
- Inorganic Chemistry and Materials
- Crystallography and molecular interactions
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Hydrogen Storage and Materials
- Advancements in Battery Materials
- Inorganic Fluorides and Related Compounds
- Advanced NMR Techniques and Applications
- Spectroscopy and Quantum Chemical Studies
- 2D Materials and Applications
- Organometallic Complex Synthesis and Catalysis
- Magnetism in coordination complexes
- Metal-Organic Frameworks: Synthesis and Applications
- Crystal Structures and Properties
- Molecular spectroscopy and chirality
- Molecular Spectroscopy and Structure
- Catalysis and Hydrodesulfurization Studies
Shanxi University
2014-2024
Shanxi University of Traditional Chinese Medicine
2012-2024
Key Laboratory of Nuclear Radiation and Nuclear Energy Technology
2019
State Council of the People's Republic of China
2015
Nanjing University of Information Science and Technology
2015
First Affiliated Hospital of Xiamen University
2013
Xinzhou Teachers University
2007-2011
University of Chinese Academy of Sciences
2009
State Key Laboratory of Rare Earth Materials Chemistry and Application
1999
Peking University
1999
Chirality plays an important role in chemistry, biology, and materials science. The recent discovery of the B40–/0 borospherenes marks onset a class boron-based nanostructures. Here we report observation axially chiral borospherene B39– nanocluster on bases photoelectron spectroscopy, global minimum searches, electronic structure calculations. Extensive structural searches combination with density functional CCSD(T) calculations show that has C3 cage close-lying C2 isomer. Both cages are...
Graphene has attracted tremendous interest due to its extraordinary electrical, thermal, and physical properties. The graphynes are widely investigated for their variety of structures electrical Using the ab initio global search approach, we predicted three hexagonal one tetragonal two-dimensional carbon allotrope: C65-, C63-, C31- C41-sheets. Graphene, C65-sheet, graphenylene, C63-sheet, graphyne form a series graphene-like allotropes from graphene graphyne. These four new metallic local...
Boron could be the next element after carbon capable of forming 2D-materials similar to graphene. Theoretical calculations predict that most stable planar all-boron structure is so-called α-sheet. The mysterious α-sheet with peculiar distribution filled and empty hexagons rationalized in terms chemical bonding. We show hexagon holes serve as scavengers extra electrons from hexagons. This work advance rational design nanomaterials.
Abstract The newly discovered borospherenes B 40 −/0 and 39 − mark the onset of a new class boron nanostructures. Based on extensive first‐principles calculations, we introduce herein two chiral members to borospherene family: cage‐like C 1 41 + ( ) 2 42 2+ ), both which are global minima systems with degenerate enantiomers. These cations composed twelve interwoven double chains six hexagonal heptagonal faces may be viewed as cuborenes analogous cubane (C 8 H ). Chemical bonding analyses...
Novel structured graphene produced by an environmentally-friendly and high-yielding method together with excellent electrochemical energy storage performance is pursued. A one-pot, solvent- catalyst-free flash Joule heating approach developed for synthesizing nitrogen-doped so named as (FNG). The precursors of amorphous carbon black urea are quickly converted into high-quality FNG in less than 1 s under a short electrical pulse bright blackbody radiation. prepared product features high...
Boron clusters have been found to exhibit a variety of interesting electronic, structural, and bonding properties. Of particular interest are the recent discoveries 2D hexagonal B36−/0 which led concept borophenes 3D fullerene-like B40−/0 marked onset borospherene chemistry. Here, we present joint photoelectron spectroscopic first-principles study B37− B38−, in transition size range between borophene-type borospherenes. These two possess highly stable global-minimum structures consisting...
We present a first-principles theory prediction of the Saturn-like Li<sub>4</sub>&B<sub>36</sub>, Li<sub>5</sub>&B<sub>36</sub><sup>+</sup>, and Li<sub>6</sub>&B<sub>36</sub><sup>2+</sup>which extend B<sub>n</sub><sup>q</sup>(<italic>q</italic>=<italic>n</italic>− 40) borospherene family from<italic>n</italic>= 38–42 to<italic>n</italic>= 36.
Ab initio and DFT calculations have been carried out to search for the simplest neutral singlet species with double planar tetracoordinate carbons (dptCs) [the "simplest" means containing least number (six) types (two) of atoms]. Under restrictions possible models (M1-M4) dptCs electronic states, B3LYP/6-31+G* scanning on candidates, C(2)E(4) (E = second- third-row main group elements), only led two minima (D(2h) C(2)Al(4) C(2h) C(2)Be(4)) stable wave functions. The extensions heavier...
Searches for planar hexacoordinate carbon (phC) species comprised of only seven atoms uncovered good CX3M3 prototypes, D3h CN3Be3+ and CO3Li3+. The latter is the global minimum. It might also be possible to detect deep-lying kinetically-viable local minimum, based on its robustness toward molecular dynamic simulations very high isomerization barrier.
Based on extensive global-minimum searches and first-principles electronic structure calculations, we present the viability of an endohedral metalloborospherene Cs Ca@B38 () which contains a B38(2-) dianion composed interwoven boron double chains with σ + π delocalization bonding pattern, extending Bn(q) (q = n - 40) borospherene family from 39-42 to 38. Transition metal complexes M@B38 (M Sc, Y, Ti) (, , ) based are also predicted.
First-principles theory investigations present the possibility of an endohedral<italic>C</italic><sub>s</sub>Ca@B<sub>37</sub><sup>−</sup>which contains a 3D aromatic fullerene-like<italic>C</italic><sub>s</sub>B<sub>37</sub><sup>3−</sup>trianion composed interwoven double chains.
Following the isoelectronic relationship in global minima planar pentacoordinate carbon (ppC) species (cationic CAl(5)(+), neutral CAl(4)Be, and monoanionic CAl(3)Be(2)(-)), we designed a dianionic ppC C(2v) CAl(2)Be(3)(2-) (1a) its salt complex LiCAl(2)Be(3)(-) (2a) this work. In combination with DFT high-level ab initio calculations (CCSD(T)), extensive exploration on their potential energy surfaces indicates that they are minima. Their kinetic stability was proved by two sets of 100 ps...
Based upon comprehensive theoretical investigations and known experimental observations, we predict the existence of double-chain planar D2h B4H2(1), C2h B8H2(3), B12H2(5) which appear to be lowest-lying isomers systems at density functional theory level. These conjugated aromatic borenes turn out boron hydride analogues ethylene C2H4(2), 1,3-butadiene C4H6(4), 1,3,5-hexatriene C6H8(6), respectively, indicating that a B4 rhombus in B2nH2 (n = 2, 4, 6) is equivalent CC double bond unit...
Boron could be the next element after carbon to form two-dimensional monolayer structures. Using ab initio global searches, we found all low-lying boron sheets with 1–4 hexagonal holes in each unit cell. The two most stable are composed of kinds elementary units isolated-hexagon and twin-hexagon holes, respectively, so that binary structures nature. Detailed structural analyses indicate there exist types close-lying sheets, revealing polymorphism sheet. These expected serve as precursors...
Inorganic benzene-like compounds such as boroxine and borazine are of interest in chemistry. Here we report on theoretical prediction a new member the inorganic benzene family: boronyl boroxine. This perfectly planar D3h B6O6 (1, 1A1′) cluster is identified global minimum system at density functional theory (B3LYP) molecular orbital levels, which lies least ∼20 kcal/mol lower energy than alternative structures. It can be formulated B3O3(BO)3 features boroxol B3O3 ring core with three (BO)...
Extensive first-principles theory investigations unveil a tubular-to-cage-like structural transition in metal-centered boron clusters at (±)-<italic>D</italic><sub>2</sub>Ta@B<sub>22</sub><sup>−</sup>, the smallest axially chiral endohedral metalloborospherenes.
Carbon and boron can mix to form numerous two-dimensional (2D) compounds with strong covalent bonds, yet very few possess a bandgap for functional applications.
Potassium ion in water plays a very important role chemistry and biology. In this paper, we investigated the hydration structure coordination of K+ solvation at 300 450 K using ab initio Car–Parrinello molecular dynamics. The K+-oxygen radial distribution function indicated that perturbation on is strong first shells, while it mild outside region normal liquid. According to our natural geometric criterion for coordinated oxygen atom, average number 6.24 6.53 K, respectively, which agrees...
Abstract Is it possible to achieve molecules with starlike structures by replacing the H atoms in (CH) n q aromatic hydrocarbons aluminum bridging positions? Although D 4 h C Al 2− and 2 6 are not good prospects for experimental realization, a very extensive computational survey of fifty 5 − isomers identified global minimum five planar tetracoordinate carbon be promising candidate detection photoelectron detachment spectroscopy. BOMD (Born–Oppenheimer molecular dynamics) simulations...
A series of boron dioxide clusters, BxO2− (x = 7−14), have been produced and investigated using photoelectron spectroscopy quantum chemical calculations. The clusters are shown to possess elongated ladder-like structures with two terminal boronyl (BO) groups, forming an extensive nanoribbons, Bn(BO)2− (n 5−12). electron affinities Bn(BO)2 exhibit a 4n periodicity, indicating that the rhombic B4 unit is fundamental building block in nanoribbons. Both π σ conjugations found be important unique...
We explore the structural and bonding properties of electron-deficient boron oxide clusters, using a series B3On−/0/+ (n = 2–4) clusters as examples. Global-minimum structures these are identified via unbiased Coalescence Kick Basin Hopping searches, which show remarkable size charge-state dependence. An array new elements revealed: core boronyl groups, dual 3c–4e hypervalent bonds (ω-bonds), rhombic 4c–4e (o-bonds). In favorable cases, oxygen can exhaust all its 2s/2p electrons to...
A density functional theory and wave function investigation on the geometrical electronic structures of B5O4(0/-) clusters has been performed in this work. B5O4(-) anion proves to possess a perfect tetrahedral ground state T(d) B(BO)4(-) ((1)A1) analogous BH4(-) with four equivalent -BO terminals around B center, while B5O4 neutral favors slightly off-planed C(s) B(BO)4 ((2)A') which contains three one -O- bridge. An intramolecular BO radical transfer occurs from when electron is detached...