Article
Chemistry, Physical
C. Mendez-Barrientos, F. G. Pena Lecona, J. G. Rodriguez-Zavala
Summary: In this study, the properties and structures of metallofullerenes M@C-2 nu(9)-C-82 (Adamantylidene) (M = La, Y, Sc) were elucidated through theoretical calculations and comparison with experimental data.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Alireza Mostafaei, Mohaddeseh Abbasnejad
Summary: The electronic and optical properties of 2D M2CT2 MXene monolayer, a promising family of two dimensional materials, were investigated using density functional theory calculations. The studied materials exhibit semiconductor behavior with indirect bandgaps, and show high absorption in the visible and ultraviolet regions, indicating potential for optoelectronic device applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Physics, Condensed Matter
Aysenur Gencer, Abdullah Candan, Aytac Erkisi
Summary: The M2Pt2O7 (M = Sc, Y, and La) pyrochlores were investigated using two methods based on Density Functional Theory, showing thermodynamic stability, semiconductor properties, and mechanical stability. These materials may have potential applications in electronic devices due to their suitable band gaps and large absorption coefficients.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Physics, Multidisciplinary
Weining Tan, Shaolong Zheng, Yulu Zhou, Xiaoping Wei, Ligang Zhang, Xiaoma Tao, Yifang Ouyang
Summary: The structural, mechanical, lattice-dynamic, anisotropic, electronic, and thermal properties of M2SX (M=Sc, Y; X=B, C, N) were studied using density functional theory. The results show that all phases meet the criteria for thermodynamic, mechanical, and dynamic stability. Sc2SN exhibits the highest bulk modulus, shear modulus, and Young's modulus, indicating a brittle behavior. The elastic anisotropy of M2SX shows that Sc2SC is the most isotropic among the six phases. Sc2SC and Y2SC are identified as indirect-bandgap semiconductors, while the other phases exhibit metallic characteristics. The calculated data provide valuable guidance for future development and research on S-based MAX phases.
Article
Physics, Multidisciplinary
Yiqi Fang, Feng-Xiao Sun, Qiongyi He, Yunquan Liu
Summary: In this study, we investigate strong-field ionization driven by quantum lights. By developing a quantum-optical-corrected strong-field approximation model, we simulate the photoelectron momentum distribution with squeezed-state light, showing distinct interference structures compared to coherent-state (classical) light. Using the saddle-point method, we analyze the electron dynamics and reveal that the photon statistics of squeezed-state light fields introduce time-varying phase uncertainty to tunneling electron wave packets and modulate the intra-cycle and inter-cycle interferences of photoelectrons. Moreover, we find that the fluctuation of quantum light significantly affects the propagation of tunneling electron wave packets, leading to considerable modifications in the ionization probability of electrons in the time domain.
PHYSICAL REVIEW LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Mohammed El Amine Monir, Zohra Bahnes, Houaria Riane, Amel Laref, Hadj Baltach
Summary: The study conducted first principle calculations on the structural, electronic structure, and magnetic properties of Ruddlesden-Popper Nd2MO4 (M = Sc and Y) compounds, revealing them to be half-metallic materials with reduced magnetic moment on Nd and small magnetic moments on nonmagnetic O1 and O2 sites.
RESULTS IN PHYSICS
(2021)
Article
Engineering, Electrical & Electronic
M. Batouche, T. Seddik, Tuan V. Vu, W. Ouerghui, Dj Hemidi, Dat D. Vo, O. Y. Khyzhun, Nguyen N. Hieu
Summary: In this study, the orthorhombic CaM2S4 (M = Sc, Y) structures were examined through first-principles calculations. The compounds were found to be mechanically stable with high stability under uniaxial deformation. Due to their small direct energy band gaps, they show potential as long-wave transparency materials. Additionally, CaM2S4 (M = Sc, Y) compounds exhibit good performance in photo-driven photocatalyst water splitting.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Chemistry, Inorganic & Nuclear
Elias C. J. Giesselmann, Stefan Engel, Weronika Kostusiak, Yuemei Zhang, Petra Herbeck-Engel, Guido Kickelbick, Oliver Janka
Summary: The cubic Laves-phase aluminides REAl2 with RE = Sc, Y, La, Yb and Lu were synthesized using different methods and characterized. They all have the MgCu2 type structure and crystallize in the cubic crystal system with space group Fd3m. Spectroscopic techniques such as Raman and NMR were employed to investigate their properties. The results reveal that these aluminides exhibit only one signal in both Raman and NMR spectra due to the crystal structure. DFT calculations were performed to analyze the charge transfer and bonding situation in these compounds.
DALTON TRANSACTIONS
(2023)
Article
Materials Science, Multidisciplinary
Fatiha Saidi, Samia Mokhdar, Malika Dergal, Ammaria Mahmoudi, Afef Kallekh, Hala H. Abd El-Gawad
Summary: This study investigates the structural, electronic, magnetic, mechanical, and optical properties of rare-earth dihydrides MH2 (M = Yb Sc, Eu, Y, Lu, and Gd) using density functional theory (DFT) within the VASP code. The results show good agreement with current experiments and other theoretical studies. The mechanical properties of these dihydrides, such as ductility and elastic moduli, were evaluated. LuH2, GdH2, and ScH2 exhibited good mechanical behavior and may be useful for hydrogen storage applications. The optical properties showed significant absorption coefficients in the ultraviolet region.
Article
Materials Science, Multidisciplinary
Zong-Bo Li, Kai Xiong, Cheng-Chen Jin, Ying-Jie Sun, Bao-Wen Wang, Shun-Meng Zhang, Jun-Jie He, Yong Mao
Summary: In this study, the impacts of pressure on the structural, mechanical, thermodynamic, and electronic properties of Pt3M compounds were systematically investigated using first-principles density functional theory calculations. The results show that with increasing pressure, the mechanical and thermodynamic properties of these compounds change significantly.
Article
Materials Science, Multidisciplinary
Maciej J. Winiarski, Dorota A. Kowalska
Summary: This study investigated the structural properties and band structures of rare earth nitrides from first principles, finding that monolayer rare earth nitrides have tunable band gaps under strain, making them potential candidate materials for optoelectronics and spintronics applications.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Physics, Condensed Matter
Yong-Lin Jiang, Xiao-Bao Yang
Summary: In this study, the stable structures of FexM1-x (M = Y, La) binary alloys were determined based on first-principles calculations, with YFe2H4.5 found to be stable. The decrease in elastic modulus with increasing temperature indicates reduced stability of the alloys.
SOLID STATE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Jiamin Zeng, Yi Wang, Yumei Zhang, Shasha Zhou, Weibin Zhang, Fuchun Zhang
Summary: The stability and electronic properties of hydrogenated Janus MSiGeZ4 monolayers were predicted using first-principles calculations. A total of 12 energetically stable Janus MSiGeZ4 monolayers were selected, and 24 semi/full hydrogenated Janus MSiGeZ4 monolayers were found to be stable. The hydrogenation process was found to decrease the band gaps and work functions of the monolayers, indicating potential applications in novel electronics, piezoelectric photovoltaics, and photocatalysts.
RESULTS IN PHYSICS
(2023)
Article
Chemistry, Physical
Q. Yu, H. M. Huang, S. T. Xue, R. Tong, A. Laref, J. Chen, Z. D. He, Z. W. Zhu, S. J. Luo
Summary: The structural configuration and phase stability of quaternary Heusler alloys CoCrScSb, CoCrTiSb and CoCrVSb were systematically investigated. The results showed that the type-I configuration had the lowest total energy in the cubic ferromagnetic phase. The alloys CoCrScSb and CoCrVSb exhibited half-metallic behavior under the cubic ground state. Under the tetragonal phase, CoCrScSb exhibited metallic behavior.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Lan-Xin Qin, Hui-Fang Li, Bo-Wen Xiao, Jia-Ming Zhang, Jin-Kun Zeng, Xun-Jie Mei, Yong-Hang Zhang, Hao Zheng, Huai-Qian Wang
Summary: This study investigates the geometries, electronic, and magnetic properties of rare-earth (RE) metal atom-doped Ge clusters using density functional theory calculations. The results show similar pentagonal bipyramid structures for all REGe6 clusters, with electron transfer from the RE atom to germanium atoms. The magnetic moments increase monotonically with the increase of the RE atom, and the clusters exhibit strong aromaticity.
Article
Astronomy & Astrophysics
S. A. Krasnokutski, K-J Chuang, C. Jaeger, N. Ueberschaar, Th Henning
Summary: Using common interstellar chemical species (CO, C and NH3), the authors demonstrate experimentally the synthesis of peptides on a solid surface under interstellar conditions. The formation route circumvents the creation of amino acids in the pathway towards proteins.
Article
Chemistry, Physical
Alexey Potapov, Daniele Fulvio, Serge Krasnokutski, Cornelia Jaeger, Thomas Henning
Summary: Photochemistry in H2O:NH3:CO2 cosmic ice analogues was studied, and it was found that a combination of heat and UV irradiation triggers more diverse and complex organic molecules compared to using only heat or UV irradiation. The study also discovered more organic molecules, including potential precursors of prebiotic molecules. Water ice was found to hinder reactions at low temperature but allows reactions at higher temperatures. Furthermore, the study found that chemical reactions on silicate grains are less compared to reactions on a flat KBr substrate.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Multidisciplinary
Ping Xu, Rui Wang, Tao Ding, Weixin Tang, Changhua Zhang
Summary: The autoignition characteristics of ethylene glycol were investigated in this study, showing that decreasing pressure and fuel concentration lead to an increase in ignition delay time, with equivalence ratio playing a significant role in ignition. The importance of H-abstraction reactions in ethylene glycol oxidation process was confirmed. Ethylene glycol ignites faster than ethanol due to early accumulation of H and OH radicals during its oxidation.
Article
Astronomy & Astrophysics
K-J Chuang, C. Jaeger, S. A. Krasnokutski, D. Fulvio, Th Henning
Summary: Astronomical detection suggests that the simplest amide, formamide (NH2CHO), could have an early origin in dark molecular clouds at low temperatures. Laboratory studies have shown that NH2CHO can be efficiently formed in interstellar ice analogs of CO:NH3 under energetic processing. However, it is still debated whether the proposed reactions forming complex organic molecules remain valid in an abundant H2O environment.
ASTROPHYSICAL JOURNAL
(2022)
Article
Biochemistry & Molecular Biology
Miriam Kappe, Florent Calvo, Johannes Schoentag, Holger F. Bettinger, Serge Krasnokutski, Martin Kuhn, Elisabeth Gruber, Fabio Zappa, Paul Scheier, Olof Echt
Summary: The adsorption behavior of helium on the surface of charged hexabenzocoronene was investigated, showing that the arrangement of helium atoms depends on the charge of the substrate. Quantum calculations revealed that the adsorbate layer grows by filling concentric rings around the central benzene ring. The first three rings exhibit a frozen arrangement, while the subsequent layers become three-dimensional and hexagonal.
Article
Astronomy & Astrophysics
Miriam Kappe, Arne Schiller, Fabio Zappa, Serge A. A. Krasnokutski, Marie S. S. Wagner, Holger F. F. Bettinger, Paul Scheier
Summary: This paper presents a spectroscopic study of the polyacene molecule heptacene (Hep) in its cationic and anionic forms. The absorption bands of Hep were found to have a large full width at half maximum and did not match the observational spectra, suggesting that Hep is not a good candidate for carriers of diffuse interstellar bands. Further studies of neutral polyacenes and larger polyacene ions are recommended.
ASTRONOMY & ASTROPHYSICS
(2023)
Article
Energy & Fuels
Lei Shi, Ping Xu, Rui Wang, Weixin Tang, Tao Ding, Rongpei Jiang, Changhua Zhang
Summary: The ignition delay times of JP-10 in air and the effect of NO2 on JP-10 autoignition were investigated in this study. Experimental results showed that the ignition delay times were influenced by pressure and equivalence ratio. The addition of NO2 promoted or inhibited the ignition of JP-10, depending on the pressure conditions. A chemical kinetic mechanism was developed and validated, and kinetics analyses were performed to further understand the ignition and vitiation effects.
Article
Thermodynamics
Ping Xu, Rui Wang, Weixin Tang, Tao Ding, Dongxian Li, Changhua Zhang
Summary: Propylene glycol, a potential fuel additive, was investigated for its combustion behavior by studying the ignition delay times behind reflected shock waves. The effects of temperature, pressure, fuel and oxygen concentrations were analyzed, and a detailed oxidation mechanism was proposed. H-abstraction reactions were found to be the main consumption channels of propylene glycol, and C-C bond dissociation reactions also played a significant role. Comparison with other fuel compounds was conducted to evaluate the ignition delay time.
COMBUSTION SCIENCE AND TECHNOLOGY
(2023)
Article
Energy & Fuels
Zhongjun Wan, Lei Shi, Dongdong Chen, Ping Li, Changhua Zhang
Summary: In this study, the effects of n-butanol on the auto-ignition of toluene reference fuel have been investigated. It was found that n-butanol promotes the auto-ignition of toluene at high temperatures, but inhibits it at low temperatures. A reliable mechanism for n-butanol/toluene reference fuel has been developed and validated through calculations and experiments. The dominant chain propagating reactions were identified, and an inhibiting reaction at low temperatures was also discovered.
Article
Chemistry, Physical
M. Kappe, B. Rasul, M. Mahmoodi-Darian, A. Schiller, F. Zappa, S. A. Krasnokutski, P. Scheier
Summary: Polyacenes, including tetracene, are suggested to be abundant in the dense regions of the interstellar medium (ISM) and may contribute to diffuse interstellar bands (DIBs). In this study, we employed He-tagging spectroscopy to record the spectrum of tetracene cations and found narrow absorption bands that make the detection of tetracene(+) in the ISM easier compared to other polyacene cations. However, the detection of DIBs is complicated by contamination from telluric absorption bands in ground-based telescope observations, and further comparisons with space telescope observations are expected to increase sensitivity.
Article
Thermodynamics
Tao Ding, Weixin Tang, Rui Wang, Ping Xu, Dongxian Li, Changhua Zhang
Summary: Phenylacetylene plays a critical role in the formation of polycyclic aromatic hydrocarbons during petroleum combustion. In this study, the autoignition characteristics of phenylacetylene were investigated using reflected shock wave experiments. Ignition delay times were measured under different conditions, and quantitative relationships were obtained through regression analysis. The detailed oxidation mechanism of phenylacetylene was proposed and verified, and significant reaction pathways and key reactions affecting ignition delay time were investigated. A comparison of the ignition delay times of ethylbenzene, styrene, and phenylacetylene was also conducted, along with an analysis of the impact of different side chains on aromatic ring ignition.
COMBUSTION SCIENCE AND TECHNOLOGY
(2023)
Article
Energy & Fuels
Yebing Mao, Yunkai Gao, Shangjun Li, Chao Yang, Linyuan Huang, Sheng Huang, ChangHua Zhang, Xiaobing Hu
Summary: The study investigated the combustion characteristics of a newly developed coal-derived rocket kerosene to evaluate its feasibility and compatibility. The flame propagation properties and auto-ignition characteristics of the fuel were studied, and a kinetic model was proposed to simulate the combustion chemistry.
Article
Energy & Fuels
Mengjiao Gao, Jiuning He, Shunping Shi, Xuefeng Liu, Yanhao Duan, Lei Chen, Changhua Zhang, Ping Li, Deliang Chen
Summary: This study investigates the thermochemistry and kinetics of the oxidation of di-n-propyl ether (DPE) by H, CH3, HO2 and OH radicals using composite methods (CBS-QB3 and G4). The results show that the H-abstraction reaction primarily occurs at the Cα position, and the total rate constant of the DPE + OH system can be calculated using the equation k = 1105×T3.185 exp(1720/T). Based on the computed results, a revised kinetic model is proposed and validated against experimental data.
Article
Chemistry, Multidisciplinary
Binbin Yu, Xinsheng Jiang, Changhua Zhang, Ping Xu, Donghai He, Jin Yu, Yunxiong Cai
Summary: This study investigated the application of C6F12O in inhibiting RP-3 jet fuel fires. The ignition delay time (IDT) of C6F12O/air and RP-3/air with added C6F12O was measured using a shock tube. The results showed that C6F12O had a short IDT and was less temperature-sensitive compared to common fuels. The study provides a basis for the chemical kinetics analysis of C6F12O inhibition of RP-3 jet fuel combustion.
Article
Chemistry, Physical
Miriam Kappe, Arne Schiller, Serge A. Krasnokutski, Milan Oncak, Paul Scheier, Ethan M. Cunningham
Summary: The study presents the electronic spectra of helium-tagged cationic adamantane clusters and their dehydrogenated analogues. Experimental absorption spectra are compared with simulated spectra obtained through quantum chemical calculations. The results provide insights into the optical properties of these molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
