Article
Chemistry, Physical
Jiashu Yang, Linke Yu, Fengyu Li
Summary: Through first principles calculations, it was found that only the AlB4 monolayer is stable in the planar octacoordinate motif, which can be used for electrocatalyzing the hydrogen evolution reaction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Luis Leyva-Parra, Luz Diego, Osvaldo Yanez, Diego Inostroza, Jorge Barroso, Alejandro Vasquez-Espinal, Gabriel Merino, William Tiznado
Summary: In this study, the first global minima containing a planar hexacoordinate carbon (phC) atom are reported, achieved by replacing oxygen with heavy chalcogens to induce a negative charge on the C atom. Detailed chemical bonding analyses indicate that carbon is covalently bonded to chalcogens and ionically connected to alkali metal cations.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Chen Chen, Meng-hui Wang, Lin-Yan Feng, Lian-Qing Zhao, Jin-Chang Guo, Hua-Jin Zhai, Zhong-hua Cui, Sudip Pan, Gabriel Merino
Summary: We report a class of clusters containing a planar hexacoordinate silicon atom, and describe their structures and properties in detail. Heavier alkaline-earth atoms stabilize the peripheral ring by forming covalent bonds with silicon, while lighter homologues exhibit repulsive interactions due to electrostatic forces. Furthermore, we find that the planarity of the silicon core and the attractive nature of all six contacts are maintained in N-heterocyclic carbene and benzene-bound complexes, which has important practical applications.
Article
Chemistry, Physical
Gai-ru Yan, Yu-qian Liu, Xin-bo Liu, Meng-hui Wang, Zhong-hua Cui, Sudip Pan
Summary: Planar hexacoordination (ph) has been rarely reported in the literature. Recent electronic structure calculations predict the existence of anionic planar hexacoordinate beryllium and magnesium clusters, phBe/Mg, which have high kinetic stability and could be confirmed experimentally. These clusters are covalently bonded with six carbon centers and contain bridging positions occupied by M (Al, Ga for phBe and Ga, In, Tl for phMg). The bonding between Be/Mg and the carbon centers in phBe/Mg is double aromatic (s + p) in nature, involving 7c-2e delocalized s bonds and p bonds.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Applied
Jianpei Xing, Bo Zhao, Xin Qu, Xue Jiang, Jijun Zhao
Summary: In this study, a stable hexagonal 2D W@B-12(NCCN)(3) monolayer with planar hypercoordinate motifs was constructed. It exhibited unusual stability and magnetic properties, making it a potential candidate for high-density memory devices. These findings provide valuable guidance for the design of 2D magnets with planar hypercoordination and unusual functionality.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Inorganic & Nuclear
Amlan J. Kalita, Indrani Baruah, Kangkan Sarmah, Ritam R. Borah, Farnaz Yashmin, Ankur K. Guha
Summary: Planar pentacoordinate zinc group elements (M = Zn, Cd, Hg) were computationally found to be at a global minimum in Li5M+ clusters due to the presence of multicentric bonds. A similar global minimum planar pentacoordinate structure is found in Na5Zn+ and Na5Cd+ clusters.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Diego Inostroza, Luis Leyva-Parra, Osvaldo Yanez, J. Cesar Cruz, Jorge Garza, Victor Garcia, Venkatesan S. Thimmakondu, Maria L. Ceron, William Tiznado
Summary: By substituting protons in a bispentalene derivative, a new compound Si6C18 with two planar tetracoordinate carbons is produced. The new compound Si6C18 exhibits kinetic stability and meets the characteristics of an aromatic system.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Physical
Amlan J. Kalita, Namrata Gohain, Abhik Bordoloi, Ankur K. Guha
Summary: Planar hypercoordination in carbon is observed in the CCu2Be3H4 cluster, which exhibits a planar pentacoordinate carbon species as the global minimum. The cluster is a 16-electron species that is thermodynamically and kinetically very stable. Bonding analyses reveal the presence of 2π/6σ double aromaticity in the cluster. A low-energy isomerization pathway indicates a sufficient lifetime for experimental detection of the cluster.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Chen Chen, Yu-qian Liu, Zhong-hua Cui
Summary: The study explores the stability of planar pentacoordinate beryllium with six valence electrons, which is only constructed by s-block metals in BeM5+ (M = Cu, Ag, Au). The bonding in ppBe can be regarded as a result of sigma aromaticity originating from three delocalized s orbitals and electron sharing with doublet M-5(+) motifs.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Rui Sun, Caixia Yuan, Hua-Jin Zhai, Yan-Bo Wu
Summary: In this work, we computationally designed a series of aluminum chalcogenide clusters NAl4X4+ (X = S, Se, Te) with a desired planar tetracoordinate nitrogen and significantly improved chemical stability. These clusters are stabilized by peripheral chalcogen atoms and electron-compensated aluminum atoms via X ? Al p back bonds.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Krishnan Thirumoorthy, Venkatesan S. Thimmakondu
Summary: Novel flat crown ether molecules were characterized in silico using density functional theory. The molecules showed higher selectivity in chelation due to their high symmetry and structural rigidity. Theoretical binding energies and Gibbs free energies were calculated to evaluate the binding affinities of the crown ether molecules.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Xin Qu, Lihua Yang, Jian Lv, Yu Xie, Jinghai Yang, Yukai Zhang, Yanchao Wang, Jijun Zhao, Zhongfang Chen, Yanming Ma
Summary: In this study, a two-dimensional SrB8 monolayer with the highest planar coordination number reported so far in extended periodic materials was discovered and its potential applications in metal ions storage were explored. The experimental realization of the SrB8 monolayer by epitaxial growth on the Ag(001) surface was found to be feasible.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Biochemistry & Molecular Biology
Li-Xia Bai, Jin-Chang Guo
Summary: Introducing four peripheral Te/Po auxiliary atoms is an effective strategy to flatten the tetrahedral structure of ptC CAl4X4 (X = Te, Po). Unbiased density functional theory (DFT) searches and high-level CCSD(T) calculations suggest that these ptC species are the global minima on the potential energy surfaces. Bonding analyses indicate that 40 valence-electron (VE) is ideal for the ptC CAl4X4 (X = Te, Po): one delocalized p and three s bonds for the CAl4 core; four lone pairs (LPs) of four X atoms, eight localized Al-X s bonds, and four delocalized Al-X-Al p bonds for the periphery.
Article
Chemistry, Multidisciplinary
Jian-Hong Bian, Bo Jin, Xue-Feng Zhao, Rui Sun, Caixia Yuan, Cheng-Yong Zhou, Yan-Bo Wu
Summary: A series of species with novel planar pentacoordinate nitrogen structures were designed, which not only follow the octet rule, but also possess interesting sigma and pi double aromaticity for stabilization. These species are kinetically viable global energy minima suitable for gas phase generation and spectroscopic characterization.
Article
Chemistry, Multidisciplinary
Li-Xia Bai, Jorge Barroso, Mesias Orozco-Ic, Filiberto Ortiz-Chi, Jin-Chang Guo, Gabriel Merino
Summary: In this study, we analyzed the bonding and fluxional character of CAl11-, which has a unique structure consisting of two stacked layers. One layer resembles the well-known planar tetracoordinate carbon CAl4, while the other layer is a hexagonal Al@Al-6 wheel. Our findings suggest that the CAl4 fragment can rotate freely around the central axis due to its particular electron distribution, which contributes to the exceptional stability and fluxionality of CAl11-.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Xabier Telleria-Allika, Jesus M. Ugalde, Eduard Matito, Eloy Ramos-Cordoba, Mauricio Rodriguez-Mayorga, Xabier Lopez
Summary: In this study, the singlet and triplet spin state energies for three-dimensional Hooke atoms, specifically with an even number of electrons, were investigated using Full-CI and CASSCF wavefunctions and various basis sets. The screening effect of electron-electron interaction was also examined using a Yukawa-type potential. The results reveal that the ground state is a singlet for two and eight electron Hooke atoms, while it is a triplet for 4, 6, and 10-electron systems. This study provides insights into the energy components and effects of confinement and electron-electron interaction.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Tianjiao Xue, You-Song Ding, Daniel Reta, Qi-Wei Chen, Xiaofei Zhu, Zhiping Zheng
Summary: In this study, three new single-molecule magnets (SMMs) were reported for potential applications in information storage and quantum processing. These SMMs demonstrated similar magnetic properties but distinct quantum tunnelling of magnetization (QTM) relaxation times, suggesting the influence of nonmagnetic components and crystal environment on the behavior of SMMs.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Slawomir J. Grabowski
Summary: The complexes containing diiodotetrafluorobenzene molecules and halide anions were studied using DFT calculations and Quantum Theory of Atoms in Molecules approach. The analysis showed that electrostatic and orbital-orbital interactions are the most important attractive terms for these complexes. The interaction energies were decomposed and it was found that charge transfer plays a significant role in the total interaction energy of complexes with halide anions.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Xabier Telleria-Allika, Jose M. Mercero, Jesus M. Ugalde, Xabier Lopez, Jon M. Matxain
Summary: In this work, we computed and implemented one-body integrals for Gaussian confinement potentials and established an equivalence between Gaussian and Hooke atoms. We observed that both systems are equivalent for a series of even number of electrons at large confinement depths. Unlike harmonic potentials, Gaussian confinement potentials are dissociative and crucial for modeling phenomena like ionization.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Organic
Leire Villaescusa, Iker Hernandez, Laura Azcune, Ainhoa Rudi, Jose M. Mercero, Aitor Landa, Mikel Oiarbide, Claudio Palomo
Summary: The catalytic addition of hydantoin surrogates to rigidified vinylidene bis(sulfone) reagents was achieved, overcoming the unreactivity of commonly used beta-substituted vinylic sulfones. The resulting adducts were transformed into enantioenriched 5,5-disubstituted hydantoins through hydrolysis and reductive desulfonylation processes, offering new structures for potential bioassays. Density functional theory studies provided insights into the observed reactivity and stereoselectivity trends.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Review
Chemistry, Analytical
Jessica Andrea Flood-Garibay, Aracely Angulo-Molina, Miguel Angel Mendez-Rojas
Summary: According to the World Health Organization, indoor and urban air pollution cause about 3.5 million deaths every year. It is well-recognized that polluted air is a complex mixture containing gases, volatile organic compounds, and suspended particles such as particulate matter (PM) and ultrafine particles (UFPs). The exposure to PM, especially UFPs, is associated with neurodegenerative diseases, respiratory effects, and increased risk of health complications and mortality.
ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS
(2023)
Article
Chemistry, Physical
Patricia Poths, Borna Zandkarimi, Anastassia N. Alexandrova, Elisa Jimenez-Izal
Summary: This study explores the effect of Ge content on PtGe cluster alloys for ethane dehydrogenation. It is found that the addition of Ge improves the stability and selectivity of the catalyst, with the optimal Ge to Pt ratio being 1:4. The concentration of Ge plays an important role in the stability and selectivity of Pt clusters.
Article
Chemistry, Inorganic & Nuclear
Abril C. Castro, Michele Cascella, Robin N. Perutz, Christophe Raynaud, Odile Eisenstein
Summary: In this study, a computational protocol is used to model and analyze the 19F solid-state NMR chemical shifts of a series of nickel complexes with halogen bonds. It is found that the halogen bond affects the NMR chemical shift of the nickel-bonded fluoride.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M. del Campo
Summary: This study evaluated the performance of the recently proposed global natural orbital functional (GNOF) in addressing the charge delocalization error. GNOF achieves a good balance between static and dynamic electronic correlations, resulting in accurate total energies and preserved spin for systems with a highly multi-configurational character. Various analyses were conducted to assess the functional, including the charge distribution in super-systems of two fragments, stability of ionization potentials with increasing system size, and potential energy curves of a neutral and charged diatomic system. Results showed that GNOF effectively eliminates or improves the charge delocalization error in many studied systems, surpassing the previous results obtained with PNOF7.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
C. Medina, A. o Laegdsmand, L. Ben Ltaief, Z. Hoque, A. H. Roos, L. Jurkovicova, O. Hort, O. Finke, M. Albrecht, J. Nejdl, F. Stienkemeier, J. Andreasson, E. Klimesova, M. Krikunova, A. Heidenreich, M. Mudrich
Summary: We investigate the dynamics of avalanche ionization in pure helium nanodroplets activated by a weak extreme-ultraviolet (XUV) pulse and driven by an intense near-infrared (NIR) pulse. Short-term activation is caused by the injection of seed electrons into the droplets by XUV photoemission, while long-term activation is due to electrons remaining loosely bound to photoions, forming stable snowball structures in the droplets. These findings demonstrate that XUV irradiation can induce long-lasting changes in the optical properties of nanoparticles, potentially enabling control of avalanche-ionization phenomena in nanostructures and condensed-phase systems.
NEW JOURNAL OF PHYSICS
(2023)
Article
Chemistry, Physical
Wanwan Hong, Mahika Luthra, Joakim B. Jakobsen, Monica R. Madsen, Abril C. Castro, Hans Christian D. Hammershoj, Steen U. Pedersen, David Balcells, Troels Skrydstrup, Kim Daasbjerg, Ainara Nova
Summary: Selective reduction of CO2 to produce nonfossil-based chemical feedstocks and reduce atmospheric greenhouse gas concentration is important. This study investigates how the molecular structure of Mn-based complexes determines the product selectivity in CO2 reduction. The results show that by utilizing bpy-based macrocycles, the product selectivity can be changed from formic acid to H2. This research provides atomistic details that can be used in the development of fully selective systems.
Article
Materials Science, Multidisciplinary
Raquel Ramirez-Amador, Jose Joaquin Alvarado-Pulido, Haydee Patricia Martinez-Hernandez, Raul Cortes- Maldonado, Salvador Alcantara-Iniesta, Gregorio Flores-Carrasco, Esteban Ojeda-Duran, Oleksandr Malik, Leonardo Morales-de la Garza, Miguel Angel Mendez-Rojas, Yesmin Panecatl-Bernal, Jose Alberto Luna-Lopez, Primavera Lopez-Salazar
Summary: A comparative analysis was conducted on fluorine-doped tin oxide (FTO) thin films deposited via pneumatic spray pyrolysis and ultrasonic spray pyrolysis. The films were deposited on glass substrates at 460 degrees C with varying weight ratios of fluorine to tin. The analysis focused on the evolution of the film's characteristics and confirmed the presence of fluorine using resonant nuclear reaction and energy dispersive spectroscopy techniques. The findings suggest that the FTO film deposited through pneumatic spray pyrolysis with F/Sn = 0.50 exhibits the best properties for optoelectronic devices, particularly solar cells.
MATERIALS RESEARCH EXPRESS
(2023)
Article
Chemistry, Multidisciplinary
Marinella de Giovanetti, Sondre Hopen H. Eliasson, Abril C. Castro, Odile Eisenstein, Michele Cascella
Summary: Ab initio molecular dynamics simulations are performed to study THF solutions containing LiCl and LiCl with CH3MgCl, as model compounds of the turbo Grignard reagent. LiCl aggregates as compact cubane-like Li4Cl4 structures, with an open-edge pseudotetrahedral frame promoted by solvent-assisted Li-Cl bond cleavage. LiCl prefers to coordinate MgCl2 through μ(2)-Cl bridges. The study identifies the role of LiCl in the determination of compounds present in turbo Grignard solutions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Slawomir J. Grabowski
Summary: Omega B97XD/aug-cc-pVDZ and Omega B97XD/aug-cc-pVTZ calculations were performed on complexes of imidazol-2-ylidene linked by halogen bonds. The properties of interactions in the complexes were analyzed using DFT calculations, QTAIM and NBO methods, as well as energy decomposition analysis. Most of the complexes were linked by medium and strong halogen bonds, often exhibiting characteristics of covalent bonds. Searches through the Cambridge Structural Database also found analogous structures to the theoretically analyzed complexes, which are discussed in this study.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)
