Article
Multidisciplinary Sciences
Min Zhang, Wei-Ping Jia, Ting Zhang, Bin-Bin Pei, Jia Xu, Xinxin Tian, Hai-Gang Lu, Si-Dian Li
Summary: Boron and boron-based nanoclusters exhibit unique structural and bonding patterns, including core-shell borafullerene and borospherene nanoclusters. These clusters possess superatomic electronic configurations and spherical aromaticity, resulting in extra stability.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Physical
Yi-Wei Fan, Xiang-Yu Kong, Li-Juan Zhao, Huai-Qian Wang, Hui-Fang Li, Qian Zhan, Biao Xie, Hong-Guang Xu, Wei-Jun Zheng
Summary: The study on MnGen- (n = 3-14) revealed the presence of specific endohedral structures and magnetic properties, with the pentagonal bipyramid shape identified as the basic framework for the growth process.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Kai Wang, Ze-Zhao Jia, Zheng Fan, Hong-Yuan Zhao, Guang-Jia Yin, Ramiro Moro, Bernd von Issendorff, Lei Ma
Summary: We systematically studied the structures and electronic properties of vanadium-doped silicon cluster anions through photoelectron spectroscopy measurements and theoretical calculations. Different structures were found in clusters of different sizes, and the most stable structure was identified.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Jacob M. Garcia, Scott G. Sayres
Summary: Excited state lifetimes of neutral Cr2On clusters were measured using femtosecond pump-probe spectroscopy. Results show that dynamics of excited states are correlated with changes in the electronic structure of the clusters with increasing oxidation. The study reveals the phenomenon of long-lived response in clusters with significant d-electron character, as well as the gradual transition from semiconductor to metallic behavior at the molecular level.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Wenjing Wang, Yong Deng, Xiumin Chen, Xuquan Wang, Zhongqian Zhao, Bingyang He, Hongyu Wang, Wei Li, Peilin Xu, Qi Yin
Summary: As the cluster size increases, the structure tends to be spherical, with In and Zn atoms dispersed in the system. The binding force of In-In and Zn-In bonds is stronger than that of Zn-Zn bonds. The nonmetallicity of clusters decreases while the metallicity increases with cluster size, and even clusters are more stable than odd clusters.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Materials Science, Multidisciplinary
R. Britto Hurtado, Y. Delgado-Beleno, C. E. Martinez-Nunez, J. A. Heredia-Cancino, M. Cortez-Valadez, M. Flores-Acosta
Summary: This article analyzes the structural properties and low-frequency modes of indium clusters using density functional theory. It examines stability parameters, vibrational frequencies, and magic numbers. The article also discusses size-dependent physical properties and analyzes the enhancements of the Py vibrational modes in the SERS spectrum of pyridine molecules on indium clusters.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Physical
Yair Yifrach, Rami Rahimi, Joshua H. Baraban, Ilana Bar
Summary: We conducted resonance-enhanced two-photon ionization experiments and quantum chemical calculations to study the interactions between the phenyl ring and amino group in the neurotransmitter prototypes 2-phenylethylamine (PEA) and its monohydrate. The ionization energies (IEs) and appearance energy of PEA and PEA-H2O were measured, and their upper bounds were found to be 8.63 +/- 0.03 and 8.62 +/- 0.04 eV, respectively. The electrostatic potential maps revealed charge separation and different geometries upon ionization, leading to distinct exit channels.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Vaibhav Khanna, Roshan Singh, Pieterjan Claes, Minh Tho Nguyen, Andre Fielicke, Ewald Janssens, Peter Lievens, John E. McGrady
Summary: By comparing the computed and measured infrared spectra, this study reveals the ground state structures of silicon clusters containing a Mn-2 unit. The vibrational modes and bonding information of these clusters can be extracted from the spectra. The study shows that the size and symmetry of the clusters significantly affect the spectral features.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Spectroscopy
Giovanna Salvitti, Emanuele Pizzano, Filippo Baroncelli, Sonia Melandri, Luca Evangelisti, Fabrizia Negri, Marcello Coreno, Kevin C. Prince, Alessandra Ciavardini, Hanan Sa'adeh, Matteo Pori, Marzia Mazzacurati, Assimo Maris
Summary: This study presents a comprehensive investigation of N,N-diethylhydroxylamine in the gas phase using quantum mechanical calculations and a variety of spectroscopic measurements. Multiple conformers were observed and characterized, and their structures and spectra were analyzed in detail.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Physics, Multidisciplinary
Zhang Chao-Jiang, Xu Hong-Guang, Xu Xi-Ling, Zheng Wei-Jun
Summary: The electronic structures, chemical bonds and stabilities of Ta4Cn-/0 (n = 0-4) clusters were investigated, revealing differences in energy parameters between anionic and neutral states, with Ta-C covalent bonds potentially raising the melting point.
ACTA PHYSICA SINICA
(2021)
Article
Materials Science, Multidisciplinary
Xiao-Pan Zhang, Lei Shi, Hao Du, Yuan Tian, Fei Lv, Ming-Liang Yang, Tao Qu
Summary: Density functional theory was used to study AlnMgn (n = 2-12) clusters on a microscopic scale, with the symmetry of clusters decreasing and stability varying as cluster size increased. The method's reliability was verified by comparing properties of Mg-2 and Al-2 dimers with experimental data.
MATERIALS RESEARCH EXPRESS
(2021)
Article
Spectroscopy
Zhenhang Jin, Jiangle Zhang, Shanjun Chen, Yan Chen, Weibing Zhang, Zaifa Shi, Jingxiong Yu, Song Li, Zichao Tang, Zhengbo Qin
Summary: The study investigated the structural and electronic properties of HoO- using photoelectron imaging spectroscopy and ab initio calculations. The research obtained the ADE and VDE of HoO, and performed Franck-Condon simulation to determine the vibrational structure and spectral bands in the photoelectron spectrum.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Qinqin Yuan, Markus Rohdenburg, Wenjin Cao, Edoardo Apra, Johannes Landmann, Maik Finze, Jonas Warneke, Xue-Bin Wang
Summary: The study reports the observation of a highly stable metal-free hexacyanodiborate dianion [B-2(CN)(6)](2-) in the gas phase, with an electron binding energy of 1.9 eV and a repulsive Coulomb barrier of around 2.60 eV. Quantum chemical calculations show a D-3d staggered conformation for both the dianion and radical monoanion, with calculated values matching experimental results well. The simulated density of states spectrum reproduces all measured electronic transitions, indicating significant auto-photodetachment via electronically excited dianion resonances.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Physics, Atomic, Molecular & Chemical
Jinyun Yuan, Peng Wang, Xiling Xu, Yonghui Zhang, Linghao He, Hong-Guang Xu, Gao-Lei Hou, Wei-Jun Zheng
Summary: This study investigates the geometries and electronic structures of binary VnC3- (n=1-6) clusters and their neutrals using photoelectron spectroscopy and theoretical calculations. The results show that the carbon atoms become separate as the number of V atoms increases in the clusters, and the formation of 8-atom VnCm (n+m=8) clusters is composition dependent.
CHINESE JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Kai Wang, Guang-Jia Yin, Ze-Zhao Jia, Lin Miao, Hong -Yuan Zhao, Ramiro Moro, Bernd von Issendorff, Lei Ma
Summary: Silicon clusters doped with multiple transition metal atoms were studied, and it was found that they exhibit stable structures and magnetic properties. The V3Si14 cluster is a potential structural unit for magnetic storage devices due to its total magnetic moment. The d electrons in V atoms contribute the most to the magnetic moments.
CHEMICAL PHYSICS LETTERS
(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)