Article
Physics, Multidisciplinary
Huabing Shu
Summary: The structural, mechanical, and electro-optical properties of hydrogenated graphene/h-BN heterobilayer were systematically explored. The hydrogenated monolayer showed a semiconducting diamane-like structure with a moderate direct bandgap. The optical properties of the monolayer were sensitive to atom bonding and showed potential in electronic and optoelectronic devices.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Engineering, Electrical & Electronic
Wei Zheng, Qi-Jun Liu, Zheng-Tang Liu, Zheng-Quan Zhang
Summary: In this study, the structural, electronic properties, and Raman spectra of different carbon allotropes under pressure were investigated using first-principles calculations. The results showed that pressure had a significant effect on the Raman spectra but had minimal impact on the structural and electronic properties. Additionally, the elastic and thermal properties at zero pressure were also studied, and the obtained values were comparable to those of diamond.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Engineering, Electrical & Electronic
Yang Cui, Dandan Zhao, Jing Li, Lin Zhang
Summary: Self-consistent charge-density functional tight binding simulations were conducted to investigate the effects of different doping positions for B atoms on electrical structures in armchair graphene nanoribbons passivated with H atoms at ribbon edges. Fourteen different doping modes were demonstrated, leading to variations in the structural, thermal stability, and electrical structures of the nanoribbons. The band gap of the B-doped nanoribbons decreased significantly, and the metallicity or semi-conductivity of the nanoribbons varied depending on the doping positions of the B atoms. The arrangements of the doping atoms also affected the band structures and density of states. Molecular orbitals showed the formation of 11 bonds between B and C atoms, with the size and directivity of the bonds changing according to the doping positions. The Mulliken populations on the B atoms exhibited significant changes when located at the edge or bulk positions of the nanoribbons. These findings provide important insights into adjusting the electronic states of graphene nanoribbons through doping for electronic device applications.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Materials Science, Multidisciplinary
Qun Wei, Hui Yuan, Wen Tong, Meiguang Zhang
Summary: In this study, three new superhard metallic carbon materials were proposed based on first-principles calculations. The structural, mechanical, and electronic properties of these materials were investigated, showing their stability and high hardness. These materials are expected to be potential candidates for high-pressure electronic devices.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Chemistry, Physical
Mustafa Kurban
Summary: The structural and energetic properties of sulfur-doped zinc oxide nanoparticles were studied. It was found that lower sulfur concentration increases energetic stability and the most electronically stable structure depends on the sulfur doping concentration. Increasing sulfur concentration reduces the energy gap and affects the electronic levels. Sulfur-doped zinc oxide nanoparticles exhibit lower reactivity and higher kinetic stability compared to undoped nanoparticles. The 9S-ZnO nanoparticles are the most conductive.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Mukesh Singh, Brahmananda Chakraborty
Summary: With the help of state-of-the-art density functional theory and ab initio molecular dynamics, a recently synthesized 2D biphenylene sheet analog in BN was explored. Its dynamical, thermal, and mechanical stability, as well as synthesis feasibility, have been confirmed. Analysis of its electronic, mechanical, optical, and vibration properties suggests that BN-BPh could be useful in electronic, optical, and spintronics devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Maxim K. Rabchinskii, Sergey A. Ryzhkov, Nadezhda A. Besedina, Maria Brzhezinskaya, Maxim N. Malkov, Dina Yu Stolyarova, Albert F. Arutyunyan, Nikolai S. Struchkov, Svyatoslav D. Saveliev, Igor D. Diankin, Demid A. Kirilenko, Sergei Pavlov, Dmitrii Potorochin, Friedrich Roth, Maksim Gudkov, Alexander A. Gulin, Peiqing Cai, Zugang Liu, Andrey Golovin, Pavel N. Brunkov
Summary: This study focuses on the synthesis and conjugation of carboxylated reduced graphene oxide (C-xy rGO) with aptamers, followed by theoretical analysis of their conformation in the immobilized state. The research demonstrates the potential application of graphene derivatives in biosensing.
Article
Chemistry, Physical
Huabing Shu, Xiaomei Liu
Summary: In this study, the effects of surface modification (fluorination) on the electronic and optical properties of graphene/h-BN heterobilayer were theoretically explored. The results show that after fluorination, the heterobilayer adopts a diamane-like configuration, which remains stable at high temperatures. The fluorinated graphene/h-BN is found to be a wide-gap direct semiconductor, and its optical absorption spectrum is dominated by discrete excitonic peaks with a large exciton binding energy. The interfacial atom bonding, particularly the C-B bonding configuration, significantly affects the electronic and optical properties. Therefore, fluorination-induced interfacial sp(3) atom bonding could play a crucial role in tuning the optoelectronic performance of graphene/h-BN heterobilayers.
APPLIED SURFACE SCIENCE
(2022)
Review
Chemistry, Multidisciplinary
Laurence Masson, Geoffroy Prevot
Summary: Since the discovery of graphene, researchers have been actively exploring two-dimensional materials composed of other group 14 elements, such as silicon and germanium, due to their similar electronic configuration and use in the semiconductor industry. Silicene, the silicon counterpart of graphene, has been extensively studied both theoretically and experimentally. The synthesis of silicene presents challenges as silicon does not have a layered structure like graphite. This article provides a comprehensive review of the different epitaxial systems used in synthesizing silicene and discusses its reactivity, air-stability, and transfer to a target substrate.
NANOSCALE ADVANCES
(2023)
Article
Materials Science, Multidisciplinary
Lina Wei, Lin Zhang
Summary: The connection between a (4,4) carbon nanotube and graphene with topological defects is investigated using the self-consistent density functional tight binding (SCC-DFTB) algorithm. Simulation results show that the coupling models and defect patterns greatly affect the structures and electrical properties of the coupled systems. Defective patterns on graphene enhance the bonding ability with carbon nanotubes. Significant charge transfer occurs between the atoms of the tubes and graphene, and differences in transferred charges can be observed in different coupling modes. The s and p orbitals of the atoms at the connecting knots exhibit significant differences in their abilities to gain or lose charge. Charge density differences and molecular orbitals on the HOMO and LUMO energy levels reveal the bonding between the tube and graphene and the distribution of electrons in space.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
B. Moses Abraham, Vanshree Parey, M. Jyothirmai, Jayant K. Singh
Summary: In this study, the adsorption mechanism of target steroidal pollutants on pure and defective graphene and boron nitride (h-BN) surfaces was analyzed by first-principles calculations. It was found that defective h-BN surfaces with nitrogen vacancies (V-N@BN) exhibited high sensitivity and selectivity towards target steroidal molecules. The mechanism of chemisorption was observed on V-N@BN surfaces, while it was not observed on pure and defective graphene surfaces. The electronic structure of V-N@BN also showed significant changes after the adsorption of target steroids, indicating notable charge transfer from the molecules to the surface. These findings provide insights into the rational design and development of defect engineered h-BN for the detection of important steroid pollutants.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Xiaoyu Wang, Davide M. Proserpio, Corey Oses, Cormac Toher, Stefano Curtarolo, Eva Zurek
Summary: A metallic, covalently bonded carbon allotrope is predicted via first principles calculations. It exhibits superior mechanical properties and conventional superconductivity. Its properties can be tuned by varying the carbon content and doping.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Materials Science, Multidisciplinary
Yin Wang, Qingfeng Zeng, Xinke Du, Yong Gao, Bowen Yin
Summary: This study systematically investigated the structural, mechanical, and electronic properties of six novel carbon allotropes using first-principles calculations, revealing their potential to be superhard materials. The high hardness origin of these carbon allotropes was also analyzed from a structural perspective using a tiling approach.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Hang Lyu, Wilwin Wilwin, Zhenyang Lin, Haibin Su
Summary: This study identifies the important role of the gauche conformation in the energetics of monolayer phosphorus allotropes. The stability of phosphorene allotropes is closely related to the delicate interactions of lone pairs manifested by the gauche effect.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Liubov A. Varlamova, Sergey Erohin, Pavel B. Sorokin
Summary: This study focuses on the formation of the thinnest diamond film. By depositing hydrogen atoms on imperfect bilayer graphene, the initial stages of diamond nucleation are investigated. It is found that defects can serve as nucleation centers and their hydrogenation promotes the binding of graphene layers. Different defect types and grain boundaries play different roles in the diamondization process. Interestingly, two-dimensional hexagonal and cubic diamonds can coexist in the same film, suggesting the possibility of obtaining a new unexplored two-dimensional polycrystal structure.
Article
Chemistry, Physical
Anastasiia A. Poltarak, Vladimir A. Logvinenko, Andrey N. Enyashin, Sofya B. Artemkina, Pavel A. Poltarak, Mariia N. Ivanova, Ekaterina D. Grayfer, Vladimir E. Fedorov
Summary: In this study, the thermal decomposition kinetics of amorphous pentasulfides MoS5 and WS5 were investigated using thermogravimetric analysis. The decomposition process consists of two consecutive steps, with diffusion being the rate-controlling step. The final decomposition products are weakly crystalline disulfides.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Inorganic & Nuclear
Mikhail Ryzhkov, Andrei N. Enyashin, Bernard Delley
Summary: Geometry optimization and electronic structure calculations of PuZ+ complexes (Z = 3-6) in water solution were performed using DMol(3) and Relativistic Discrete-Variational methods. The simulation results indicated that the approach allowed for modeling water dissociation, formation of hydrolysis products, and quantitatively estimating the interaction strengths between plutonium and ligands in water solution.
Article
Materials Science, Ceramics
G. S. Zakharova, E. Thauer, A. N. Enyashin, L. F. Deeg, Q. Zhu, R. Klingeler
Summary: The potential battery electrode material V2O3/C was successfully prepared using a sol-gel thermolysis technique, with superior electrochemical performance demonstrated by excellent cycle stability and specific charge capacity. The hierarchically structured composites show a V2O3/C phase separation that is thermodynamically favored, while the formation of vanadium (oxy)carbides or heavily doped V2O3 is unlikely.
JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY
(2021)
Article
Chemistry, Physical
Mikhail V. Ryzhkov, Andrei N. Enyashin, Bernard Delley
Summary: This study investigated the interaction of PuZ+ complexes with two types of diamide molecules through various simulation methods, revealing the significant role of water molecules and ions in solution in weakening the bonding between actinides and these molecules.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Multidisciplinary Sciences
M. B. Sreedhara, Simon Hettler, Ifat Kaplan-Ashiri, Katya Rechav, Yishay Feldman, Andrey Enyashin, Lothar Houben, R. Arenal, Reshef Tenne
Summary: The text discusses the significance and potential applications of asymmetric two-dimensional structures, the synthesis of asymmetric misfit layer superstructures, and the chemical selectivity and stability of these structures, providing insights for further research.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Nanoscience & Nanotechnology
Sirshendu Ghosh, Sunil R. Kadam, ShayLee Kolatkar, Alevtina Neyman, Chanderpratap Singh, Andrey N. Enyashin, Ronen Bar-Ziv, Maya Bar-Sadan
Summary: The research shows that Ni12P5 is a promising bifunctional electrocatalyst, with matching crystallographic structure to γ-NiOOH. Doping with tungsten reduces the energy barrier for water dissociation, increases the electrochemical surface area, and exhibits good water splitting performance at 1.73V voltage.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Ilya S. Popov, Nataliya S. Kozhevnikova, Andrey N. Enyashin
Summary: This study used molecular dynamics simulations to investigate the thermal stability of CdS nanoparticles within amorphous matrices of SiO2 and Na2SiO3, revealing that the silica content in the glass matrix plays a key role in governing the morphological and lattice stabilities of CdS nanoparticles. The distribution of atoms at a CdS||glass interface and the evolution of equilibrium composition of a CdS core upon different temperatures were also analyzed in detail.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
N. S. Kozhevnikova, M. A. Melkozerova, A. N. Enyashin, A. P. Tyutyunnik, L. A. Pasechnik, I. Baklanova, A. Yu Suntsov, A. A. Yushkov, L. Yu Buldakova, M. Yu Yanchenko
Summary: Ball-like ZnS microparticles assembled from nanoparticles were synthesized using thiourea, showing multiple imperfections in the lattice and a Janus morphology. Molecular dynamics simulations confirmed the presence of grain boundaries in individual nanoparticles. The sedimented ZnS particles exhibited enhanced photocatalytic activity under visible light without altering the band gap or doping of the lattice.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Chemistry, Physical
Andrei A. Krasilin, Maksim M. Khalisov, Ekaterina K. Khrapova, Tatyana S. Kunkel, Daniil A. Kozlov, Nikolay M. Anuchin, Andrey N. Enyashin, Alexander Ankudinov
Summary: Some phyllosilicate compounds have the potential to be used as reinforcing fillers due to their high Young's modulus, but experimental results do not always align with theoretical predictions. A study on the mechanical properties of synthetic phyllosilicates was conducted by testing nanobridges with an AFM, revealing the significant impact of shear strain on Young's modulus and its variability.
PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION
(2021)
Article
Materials Science, Ceramics
Marina A. Melkozerova, Tatyana Dyachkova, Alexander P. Tyutyunnik, Andrey N. Enyashin, Alexander Yu. Chufarov, Yana Baklanova, Vladimir G. Zubkov
Summary: Two new high-pressure modifications of sodium yttrium germanate NaYGeO4 have been studied, with reversible pressure-induced phase transitions from olivine-type NaYGeO4 to new phases observed. A high-pressure polymorph of NaYGeO4 with NaNdSiO4 crystal structure was formed at 800 degrees C starting from 6 GPa, and another new high-pressure modification of NaYGeO4 with NaSmSiO4 crystal structure was found in small amount. In addition, a yet undescribed polymorph of Y2Ge2O7 with pyrochlore-type structure was isolated at 8 GPa and 800 degrees C.
CERAMICS INTERNATIONAL
(2023)
Article
Chemistry, Physical
Andrei Krasilin, Maksim Khalisov, Ekaterina Khrapova, Valery Ugolkov, Andrey Enyashin, Alexander Ankudinov
Summary: This study investigates the evolution of mechanical properties of synthetic phyllosilicate nanoscrolls after a series of heat treatments. It is found that the Young's modulus and the contribution of shear deformation to the mechanical behavior of the nanoscrolls can be controlled through heat treatment. This is due to the heat-induced formation of covalent bonds between adjacent layers, complicating the shear deformation.
Article
Materials Science, Multidisciplinary
N. S. Kozhevnikova, L. N. Maskaeva, A. N. Enyashin, A. A. Uritskaya, A. V. Pozdin, V. I. Voronin, I. O. Selyanin, E. V. Mostovshchikova, V. F. Markov
Summary: Pb1+хS thin films with a thickness of 190-360 nm were synthesized on glass substrates using different thioamides as sulfur precursors. The films exhibited polycrystalline structure and n-type conductivity. The sulfur origin was found to affect the crystalline structure, morphology, and formation mechanism of the Pb1+хS films. The excess of lead was correlated with the optical band gap, where a greater excess led to a wider band gap. Fractal analysis suggested a cluster-by-cluster association model for the film growth.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Olga A. Lipina, Ludmila L. Surat, Alexander Yu. Chufarov, Inna V. Baklanova, Andrey N. Enyashin, Marina A. Melkozerova, Alexander P. Tyutyunnik, Vladimir G. Zubkov
Summary: A series of BaRE6(Ge2O7)(2)(Ge3O10) (RE = Tm, Yb, Lu) germanates and activated phases BaYb6(Ge2O7)(2)(Ge3O10):xTm(3+) and BaLu6(Ge2O7)(2)(Ge3O10):12yYb(3+),yTm(3+) were synthesized by solid-state reaction. X-ray powder diffraction analysis showed that the compounds crystallized in the monoclinic system. The compounds have potential applications in creating efficient lanthanide ion activated phosphors.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Liliya A. Pasechnik, Alena O. Peshehonova, Olga A. Lipina, Irina S. Medyankina, Andrey N. Enyashin, Alexander Yu Chufarov, Alexander P. Tyutyunnik
Summary: The crystal structure and properties of (NH4)(3)Sc(SO4)(3):0.005Eu(3+) phosphor have been studied. The research revealed a reverse phase transition at a temperature of 350-355 K and compound decomposition only above 573 K. Under the excitation of the light source, the compound exhibited luminescence corresponding to the characteristic transitions of Eu3+ ions.
Article
Chemistry, Inorganic & Nuclear
Olga A. Lipina, Ludmila L. Surat, Alexander Yu Chufarov, Alexander P. Tyutyunnik, Andrey N. Enyashin, Yana Baklanova, Anastasia Chvanova, Leonid Yu Mironov, Ksenia G. Belova, Vladimir G. Zubkov
Summary: A new series of Ba2RE2Ge4O13 germanates and Ba2Gd2-xEuxGe4O13 solid solutions have been synthesized and characterized, showing potential applications in UV-excited phosphor-converted LEDs.
DALTON TRANSACTIONS
(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)
