Article
Chemistry, Multidisciplinary
Chenggang Li, Yingqi Cui, Hao Tian, Baozeng Ren, Qingyang Li, Yuanyuan Li, Hang Yang
Summary: By using the CALYPSO structural searching method and DFT, we investigated the structures and electronic properties of Ca2Mgn (n = 1-15) clusters. It was found that at n = 2-14, two Ca atoms prefer to occupy the external position of magnesium-doped systems. The pagoda construction Ca2Mg8 was identified as the magic cluster with higher stability. We hope that our work will provide theoretical and experimental guidance for developing magnesium-based nanomaterials in the future.
Article
Chemistry, Multidisciplinary
Min Zhou, Yicheng Xu, Yongliang Cui, Xianyi Zhang, Xianglei Kong
Summary: A new program utilizing the basin-hopping algorithm based on xTB method was developed to search for global minimum structures of atomic clusters, showing higher speed compared to DFT methods. The study focused on phosphorus cluster cations and identified both previously reported and newly favorable isomers. The analysis revealed the importance of pnicogen bonds in stabilizing the clusters, providing new insights into phosphorus cluster structures.
FRONTIERS IN CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Muhammad Nadeem Akhtar, Valeriu Mereacre, Ghenadie Novitchi, Murad A. AlDamen, Christopher E. Anson, Annie K. Powell
Summary: This study reports three isostructural heterometallic coordination clusters with different magnetic behaviors.
INORGANICA CHIMICA ACTA
(2022)
Article
Chemistry, Physical
Nan Jia, Peng-Ju Wang, Yan Su
Summary: In this study, a global search and optimization of hydrated potassium ion clusters were performed using genetic algorithms and density functional theory. It was discovered that as the cluster size increases, the potassium ion remains on the cluster surface rather than being surrounded by water molecules. Furthermore, the simulated infrared spectra accurately reproduced the experimental results.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Carlos Daniel Galindo-Uribe, Patrizia Calaminici, Heriberto Cruz-Martinez, Domingo Cruz-Olvera, Omar Solorza-Feria
Summary: A first-principle systematic study of (Pt3Cu)(n) clusters was conducted, revealing that the most stable structures prefer low spin multiplicities and Cu atoms tend to localize inside the clusters. These clusters tend to form octahedra moieties, with dissociation energies and electron affinities increasing as the number of Pt3Cu units grows while the ionization potential decreases.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Crystallography
Zhi Li, Tao-tao Shao, Zhen Zhao
Summary: The structures, electronic and magnetic properties of FeMgn-1On and Fe2Mgn-2On (n = 1-8) clusters were investigated using first principles. It was found that Fe substitution can enhance the structural stability of MgnOn clusters, with FeO, FeMg4O5, Fe2Mg2O4, and Fe2Mg5O7 clusters showing higher chemical stability. Fe-O bonds in these clusters exhibit covalent properties.
Article
Physics, Applied
Zhen Zhao, Zi-hao Wu, Yuan-yuan Zhao, Jing-jie Liu, Sedigheh Abbasi, Zhi Li
Summary: Transition metal (Mn, Fe, Co and Ni)-doped tungsten oxides nanoparticles with magnetic properties show potential applications in recyclable catalysts, such as water treatment. The study investigates the structural, electronic, and magnetic properties of TMn@W12O36 clusters. The results indicate that the TM1-3 clusters align with the center of W12O36 cages, while TM4 clusters deviate significantly. TMn@W12O36 clusters exhibit slightly reduced structural stability and increased chemical reactivity compared to W12O36 clusters. The magnetic TM modification strategy facilitates the design of recyclable tungsten oxide catalysts.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2023)
Article
Energy & Fuels
Yahui Wang, Qihuang Huo, Hongjun Fan, Jiancheng Wang, Liping Chang
Summary: This study theoretically investigates the mercury removal mechanism of CuS nanomaterials and finds that their excellent removal performance is related to strong adsorption of Hg-0 on the clusters. The introduction of graphene does not destroy the removal ability of CuS nanomaterials, consistent with experimental studies. The study reveals that Hg chemically adsorbs on (CuS)(n) clusters, expanding the Cu-core and further stabilized by bridging S atoms.
Article
Chemistry, Physical
Tingting Zhu, Ping Ning, Zezhi Chen
Summary: In this study, the dynamic behavior, geometric structure, electron density parameters, and infrared spectra for toluene-water systems were investigated using molecular dynamics simulation, quantum chemistry calculation, and wavefunction analysis. The results showed that toluene molecules can easily form multiple H-bonds with water molecules, with primary contributions to stabilization coming from H-W...pi and O-W...H-T interactions.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Xueyan Dong, Lin Cheng, Jucai Yang
Summary: The ground-state structures of europium-doped Si nanocluster and their anions have been verified using global search technique and density functional theory methods. The study investigated the growth patterns of neutral and anionic nanoclusters, as well as the role of Eu atom's 4f electrons in bonding. It also calculated the thermodynamic and chemical stability of the nanoclusters, identifying EuSi(15)nanocluster as having good stability.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Physical
Peter L. Rodriguez-Kessler, Adan R. Rodriguez-Dominguez, Pedro Alonso-Davila, Pedro Navarro-Santos, Alvaro Munoz-Castro
Summary: In this work, a computational study on the structure and electronic properties of Be-doped Pt-n clusters (n = 1-12) was conducted using DFT. The results showed that Pt5Be, Pt7Be, and Pt10Be were the most stable clusters, with Be located at the edge sites. In Pt11Be, the Be atom occupied the center site. The d-band center of the doped clusters was slightly higher, indicating enhanced reactivity. The clusters exhibited a significant blue shift in the infrared spectra due to the vibrational modes of the Be atom.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Yue-Hong Yin, Jing Chen
Summary: The stable isomers of Mo-n (n = 2-15) have been determined using a genetic algorithm combined with DFT calculations. New ground-state structures have been discovered. The energy-favored isomers are distorted pyramid or prism for n = 4-9, while icosahedron-like or cage-like structures dominate for n = 10-15. Mo-3, Mo-5, Mo-7, Mo-8, Mo-11, and Mo-13 are identified as magic number clusters. The electronic structure analysis reveals the presence of strong Mo-Mo covalent bonds, which are also somewhat delocalized due to hybridization of 4d and 5s orbitals. The IR and UV-vis spectra have been obtained, with Mo9 exhibiting particularly large hyperpolarizability, suggesting its potential use as a nonlinear optical material.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Rui-Ying Wang, Jing-Xia Wang, Jianfeng Jia, Hai-Shun Wu
Summary: The growth pattern and electronic properties of Cu-n clusters supported on rutile TiO2(1 1 0) surface were studied using density functional theory. Results showed stability patterns of the clusters and charge transfer phenomena between Cu-n clusters and TiO2 surface.
APPLIED SURFACE SCIENCE
(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
Physics, Multidisciplinary
Xiaoqing Liang, Nan Gao, Zhi Zhao, Ruili Shi, Jijun Zhao
Summary: In this study, dual ruthenium atom-doped germanium clusters (Ru2Gen) were investigated using a comprehensive genetic algorithm and density functional theory (DFT) calculation. It was found that small clusters tend to adopt an exohedral structure with a Ru dimer as the core surrounded by Ge atoms. As cluster size increases, half-encapsulated structures start to form, and clusters with 12 to 15 atoms exhibit a geometry based on a regular pentagonal prism with additional Ge atoms. Certain clusters were found to have high structural and chemical stability, and possess a magnetic moment, which is different from the reported non-magnetism of monatomic doping.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Chemistry, Inorganic & Nuclear
Hui Liu, Yue-Wen Mu, Si-Dian Li
Summary: The possible existence of novel aromatic members of the borospherene family, C-2 B-38(+) (1/1 ') and C-2 B-38(2+) (3/3 '), with unique structure and bonding properties, are predicted in this study. Molecular dynamics simulations indicate that both cluster cations are dynamically stable at high temperatures. Computational simulations of IR, Raman, and UV-vis spectra of these cluster cations are provided to facilitate future spectral characterizations.
JOURNAL OF CLUSTER SCIENCE
(2022)
Article
Chemistry, Physical
Mei-Zhen Ao, Xiao-Qin Lu, Yue-Wen Mu, Wen-Yan Zan, Si-Dian Li
Summary: Transition metal doping induces significant changes in the structures and bonding of small boron clusters, and new structures and properties of lanthanum-doped boron clusters are predicted.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Sheng Zhu, Lina Wang, Chunyan Gu, Huichao Liu, Yuewen Mu, Jiangfeng Ni, Gaoyi Han
Summary: By incorporating atomically dispersed iron into nitrogen-doped carbon, the double-layer capacitance of carbon materials can be significantly enhanced. Symmetric supercapacitors based on this new Fe-NC material exhibit excellent cycling performance.
JOURNAL OF POWER SOURCES
(2022)
Article
Chemistry, Physical
Yuan-Yuan Ma, Xiao-Yun Zhao, Wenyan Zan, Yuewen Mu, Zhuhua Zhang, Si-Dian Li
Summary: Supported bilayer alpha-borophenes with interwoven boron triple chains have been predicted as the most stable structures to date, showing similar properties to monolayer graphene and potential applications.
Article
Chemistry, Multidisciplinary
Houjuan Zhu, Wenyan Zan, Wanli Chen, Wenbin Jiang, Xianguang Ding, Bang Lin Li, Yuewen Mu, Lei Wang, Slaven Garaj, David Tai Leong
Summary: This study fabricates blue photoluminescent MoS2 quantum dots with a high density of defects using a mild biomineralization-assisted bottom-up strategy. Alkaline etching significantly increases photoluminescence and photo-oxidation. Increasing defect density brings about increased active sites and decreased bandgap energy.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Wen-Yan Zan, Ju Huo, Yue-Wen Mu, Si-Dian Li
Summary: By using first-principles calculations, the phase stability of MX2 materials can be controlled by selecting different metal substrates, which provides new insights into their electrocatalytic applications.
APPLIED SURFACE SCIENCE
(2022)
Article
Nanoscience & Nanotechnology
Zewen Zuo, Weicheng Yan, Kangkang Zhang, Caigan Xi, Yuewen Mu, Zhao-Bo Hu, Minhao Zhang, Kuo-Juei Hu, You Song, Fengqi Song
Summary: A new paradigm for designing a single-molecule tidal diode with gate-controlled reversible rectifying behavior is reported. The experiment demonstrated clear rectification and achieved electrically controllable reversible diode effect in the constructed Au-25-R single-molecule transistors. The reversible diode effect and its temperature dependence were explained using an asymmetrical coupling model and a Landauer resonant tunneling model.
Article
Chemistry, Multidisciplinary
Mei-Zhen Ao, Fei Zhang, Yuan-Yuan Ma, Yue-Wen Mu, Si-Dian Li
Summary: Using theoretical calculations and experimental observations, we have predicted a series of novel metallo-borospherenes and metallo-boronanotubes with good coordination energy and stability, which show promising potential for various applications.
Article
Chemistry, Physical
Yuewen Mu, Si-Dian Li
Summary: The theoretical investigation on the newly synthesized biphenylene network (BPN) monolayer with alkaline metal adatoms reveals that the superconducting critical temperature (Tc) can be increased from 0.03 to 11.22 K by adsorbing Li atoms. This phenomenon is attributed to the enhanced density of states at the Fermi Level, softened vibrations, and electron pockets at the Fermi surface. The diffusion barrier of Li/Na adatoms is very low (<0.25 eV) and tends to decrease at higher coverage. Additionally, the adsorption of alkaline metal atoms significantly enhances the transport anisotropy and the direction with better conductance originates from the connected delocalized multi-center pi bonds. This study highlights the potential of metal atom adsorption for functionalizing BPN monolayers and suggests their future applications in superconducting and electronic devices. Moreover, it emphasizes the importance of carbon monolayer allotropes like BPN monolayer as versatile platforms for both fundamental research and device applications, stimulating explorations in various fields.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
Jian-Hong Bian, Bo Jin, Yuewen Mu, Lingfei Hu, Xue-Feng Zhao, Cheng-Yong Zhou, Caixia Yuan, Gang Lu, Yan-Bo Wu
Summary: By enhancing the pi electron delocalization through the interaction with a metal atom, a stable compound of Cycloparaphenylenes [3]CPP was achieved, which is of great significance for the synthesis of [3]CPP.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Jia Liu, Minjing Zhang, Si-Dian Li, Yuewen Mu
Summary: Efficient bifunctional catalysts for oxygen evolution and reduction reactions are important for clean energy applications. In this study, beta(12)-borophene with double-hole sites capped with 3d transition metal atoms was investigated for its catalytic performance in hydrogen evolution, oxygen evolution, and oxygen reduction reactions. Results showed that the borophene-based diatomic site catalysts exhibited better stability and performance compared to single-atom catalysts or clusters. The synergistic effect of Fe-Ni pairs contributed to the improved catalytic performance for both oxygen evolution and reduction reactions. A novel descriptor involving Bader charges was proposed, which showed better predictive capability for the catalyst performance.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Mei-Zhen Ao, Yuan-Yuan Ma, Yue-Wen Mu, Si-Dian Li
Summary: Transition-metal-doped metallo-borospherenes with unique structures and bonding have received considerable attention in recent years. In this study, the first and smallest perfect cubic metallo-borospherenes were predicted and their structures and stability were analyzed through theoretical calculations. Additionally, the potential use of these metallo-borospherenes as building blocks for metallic binary crystals was discovered.
NANOSCALE ADVANCES
(2023)
Article
Chemistry, Physical
Xiao-Qin Lu, Xiao-Ni Zhao, Yue-Wen Mu, Si-Dian Li
Summary: In this study, extensive global minimum searches and first-principles theory calculations were used to explore the extended structures of observed lanthanide and actinide boride complexes. The bonding properties and stability of these complexes were also investigated. These findings are of great significance for the design and synthesis of novel boron-based nanomaterials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Qiao-Qiao Yan, Ting Zhang, Yuan-Yuan Ma, Qiang Chen, Yue-Wen Mu, Si-Dian Li
Summary: Inspired by experimental observations and theoretical predictions, this study reports a series of novel medium-sized bilayer boron nanoclusters. Through extensive calculations, these clusters are shown to be stabilized by interlayer B-B sigma bonds. The bonding analysis reveals the presence of three-dimensional aromaticity in these bilayer species. Additionally, the bilayer structures can further develop into newly reported bilayer borophenes, demonstrating a bottom-up approach towards two-dimensional nanomaterials.
Article
Chemistry, Physical
Xueqin Qin, Jia Liu, Yuewen Mu, Si-Dian Li
Summary: The synthesis of boron nanotubes is difficult, but this study suggests a novel method of coiling boron nanotubes from rippled borophenes. The compression and molecular adsorption can transform plane structures into rippled structures, improving the hydrogen evolution performance of borophene and boron nanotubes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
