Article
Chemistry, Physical
Zhenhua Zhang, Gao Wang, Yong Liu, Meng Chen, Rui Xiong, Chao Zuo, Zhihong Lu
Summary: We conducted an experimental and theoretical study on half-metallic Heusler alloys Mn2V1_xCoxAl (x = 0, 0.25, 0.5, 0.75, 1). By optimizing annealing temperatures, we successfully synthesized Mn2V1_xCoxAl (x = 0, 0.25, 0.5, 0.75, 1) alloys with evident L21 (or XA) order. Our theoretical calculations showed that the half-metallic characteristic persists for all Co concentrations.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Multidisciplinary
Sanaz Gerivani, Hossain Milani Moghaddam
Summary: This paper predicts the magnetic properties of two-dimensional transition metal hydrides through first-principles calculations and finds that the monolayers of Co2H3 and Cr2H3 have promising magnetic and half-metallic properties, making them potential candidates for spintronic applications.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Chemistry, Physical
Tomoaki Kaneko, Yui Fujihara, Hiroaki Kobayashi, Keitaro Sodeyama
Summary: In this study, the energetics and reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surfaces were investigated using first-principles calculations. It was found that the stability of MgM2O4 spinels depended on the occupation of rock-salt-like sites by Mg atoms in the topmost layer. The rock salt phase preferentially grew on the spinel surface rather than in the bulk with an increase in the number of Mg atoms, consistent with recent aberration-corrected scanning transmission electron microscopy observations of core-shell growth of the rock-salt phase.
APPLIED SURFACE SCIENCE
(2023)
Article
Physics, Multidisciplinary
Kunihiko Yamauchi, Hiroyoshi Momida, Tamio Oguchi
Summary: This study investigates the cathode properties of Na2MTiO4 using density-functional theory calculations. The stability between the layered structure and the disordered structure is compared with the Li2MTiO4 case. It is found that the layered structure is more stable in Na2MTiO4, while the stability of these structures is similar in Li2MTiO4. In the layered-structure Na2MTiO4, the formation enthalpies of intermediate compounds during charge/discharge reactions are significantly low, resulting in unstable voltage-capacity profiles.
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
(2022)
Article
Chemistry, Inorganic & Nuclear
Mohamed Lazizi, Mohamed Mokhtari, Abdelghani Haddou, Fethallah Dahmane, Djilali Amari, Noureddine Zekri, Souraya Goumri-Said, Rabah Khenata, S. Bin Omran
Summary: This study investigates the structural, electronic, magnetic, and mechanical properties of full-Heusler alloys and their quaternary compounds using the full potential linearized augmented plane waves (FP-LAPW) approach. The results show that these materials exhibit half-metallic behavior and agree with the Slater Pauling rule for magnetic moments. Additionally, they display mechanical stability under the mechanical stability criterion. These findings provide valuable insights for synthesizing promising materials for future spintronic applications.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Lijie Wen, Jing Zhai, Jianzheng Song, Hongping Jiang, Rui Cui, Yuanhui Xu, Keju Sun, Xianfeng Hao
Summary: This study systematically investigated the electronic and magnetic properties of polar magnets M2Mo3O8. The electronic structural analysis showed that Mo ions have a 4+ oxidation state with a 4d(2) electronic configuration. The magnetic properties were found to vary with the occupation of 3d orbitals, with different magnetic ordering observed for different M ions.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Matthew R. Elsby, Scott Y. H. Kim, Stephan N. Steinmann, R. Tom Baker
Summary: The bifunctional reactivity of three metal SNS (bis)amido complexes was computationally assessed by comparing the nucleophilicity of the M-N-amido donor (Mn, Fe, Co). Hirshfeld charges identified the Mn-N-amido donor as most nucleophilic and Fe as most electrophilic metal. The reaction energy profiles of a model bifunctional H-2 activation showed that Mn had the lowest reaction barrier, followed by Fe and Co.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Physical
Gao Wang, Chunrong Li, Jindi Feng, Zhenhua Zhang, Xiaojuan Yuan, Yong Liu, Shupeng Song, Jing Liu, Dengjing Wang, Zhihong Lu, Rui Xiong
Summary: The study shows that the partial substitution of Mn or Fe for Co atoms can suppress the formation of Co-Cr antisite defect, leading to better tolerance for atomic disorder in CoMnCrAl or CoFeCrAl. Additionally, CoMnCrAl exhibits a negative temperature coefficient of resistance in the range of 10-273 K. These quaternary alloys have low magnetization, decently high Curie temperature, and robust half metallicity, making them promising for spintronic applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Multidisciplinary
Mingyao Xiong, Shumin Yang
Summary: This study investigates the influence of La-X (X = Sc, V, Cr, Mn, Fe, Co, Ni, or Cu) co-doping on the electronic structure and photo catalytic activity of the SrTiO3 system. The results show that La-X co-doped systems exhibit magnetic properties and photoabsorption activity, with the La-Fe co-doped system having a longer carrier lifetime. However, the La-Cu co-doped system is unsuitable for water splitting.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Optics
Long Lin, Donglin Pang, Pei Shi, Linghao Zhu, Linhao Han, Chencheng Hu, Hualong Tao, Zhanying Zhang
Summary: The magnetic and optical properties of double impurities (Fe, Mn) doped SnSe2 were investigated using first principles calculations. The results showed that the (Fe, Mn) co-doped SnSe2 system exhibited stable ferromagnetic states, and both the structure and magnetism can be improved by strain. In addition, the introduction of transition metals effectively improved the electric conductivity and adsorption strength, and strain compensated for the deficiency of ultra violet absorption in the doped system.
OPTICS AND LASER TECHNOLOGY
(2022)
Article
Engineering, Electrical & Electronic
Mehreen Javed, Muhammad Atif Sattar, Maamar Benkraouda, Noureddine Amrane
Summary: Y Half-Heusler alloys, such as the cubic CrMnS half-Heusler (HH) alloy, are expected to have high thermoelectric properties and stability, making them promising for applications in industrial waste heat recovery. This study utilized density functional theory (DFT) to analyze the electronic structure, magnetic properties, elastic properties, thermodynamics, and transport properties of HH CrMnS. The results showed that the alloy has favorable ferromagnetic configuration and half-metallicity, as well as stability in terms of chemistry, thermodynamics, and vibrations. Additionally, the alloy exhibited high mechanical stability, anisotropic and brittle nature, and promising thermoelectric properties. The findings suggest that HH CrMnS could be a potential alloy for thermoelectric and spintronic applications.
OPTICAL AND QUANTUM ELECTRONICS
(2022)
Article
Engineering, Electrical & Electronic
Muhammad Atif Sattar, Mehreen Javed, Najwa Al Bouzieh, Maamar Benkraouda, Noureddine Amrane
Summary: In this study, a novel class of vanadium-based four HH VXTe alloys was predicted, which showed promising thermoelectric and spintronic properties. The alloys exhibited elastic anisotropy, high melting and Debye temperatures, mixed bonding characteristics, and brittle or ductile nature. This research provides a new direction for improving thermoelectric and spintronic materials.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Materials Science, Multidisciplinary
Zein K. Heiba, A. M. El-naggar, A. M. Kamal, Omar H. Abd-Elkader, Mohamed Bakr Mohamed
Summary: Nanocomposite films for optoelectronic applications were prepared by doping PVC with Zn0.9M0.1S (M = Co, Fe, Mn, V) samples. The study found that changing the type of transition metals in Zn0.9M0.1S caused a change in the optical characteristics of the host polymer. Doping PVC with Zn0.9M0.1S resulted in increased linear and nonlinear optical parameters.
Article
Materials Science, Multidisciplinary
Renfu Wang, Ancang Yang, Longke Bao, Mingjun Peng, Yonghua Duan
Summary: Anti-perovskite material M3AlC compounds were studied for their structural stability, mechanical properties, thermodynamic properties, electronic structure, and tensile properties using first-principle calculations based on density functional theory. The results showed that M3AlC exhibits anisotropic elastic modulus, sound velocity, and thermal conductivity, and contains covalent, metal, and ionic bonds. The study also discussed the tensile strength of M3AlC compounds.
Article
Electrochemistry
Khomotso P. Maenetja, Phuti E. Ngoepe
Summary: Metal-air batteries are attractive for applications where weight is a primary concern, owing to their high energy density. Density functional theory study was used to investigate the catalytic surfaces in metal-air batteries, with a focus on the adsorption of oxygen on Li/MO2 surfaces, revealing the importance of this process in the discharging and charging of Li-air batteries.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2021)
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)