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
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
Physics, Atomic, Molecular & Chemical
Chao-jiang Zhang, Shuai-ting Yan, Hong-guang Xu, Xi-ling Xu, Wei-jun Zheng
Summary: In this study, the structures of AlnC4- (n=2-4) clusters were investigated using size-selected anion photoelectron spectroscopy and quantum chemistry calculations. The most stable structures were identified through comparisons of theoretical and experimental data, revealing differences in stability between different structural forms.
CHINESE JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Minchae Kang, Chang Jun Park, Hyung Min Kim, Sang Hak Lee
Summary: This study developed a new evaporation method using an ultrasonic nebulizer to obtain gas-phase molecules and investigated the spectroscopic properties of OH- anions and their water clusters, finding a decrease in the vertical electron-detachment energy for different clusters.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(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
Xueyan Dong, Jucai Yang, Mazhar Amjad Gilani
Summary: The structural growth pattern of medium-sized holmium-doped silicon nanoclusters was systematically probed through computational and experimental comparisons. The involvement of holmium atoms led to larger magnetic moments in the nanoclusters, with HoSi16- being suggested as the most suitable building block for new functional nanomaterials.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
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
Chemistry, Multidisciplinary
Tzu-Hao Chiu, Jian-Hong Liao, Ying-Yann Wu, Jie-Ying Chen, Yuan Jang Chen, Xiaoping Wang, Samia Kahlal, Jean-Yves Saillard, C. W. Liu
Summary: Three unknown rhodium/silver alloy nanoclusters with eight electrons, [RhAg21{S2P((OPr)-Pr- n )(2)}(12)] (1), [RhHAg20{S2P((OPr)-Pr- n )(2)}(12)] (2), and [RhH2Ag19{S2P((OPr)-Pr- n )(2)}(12)] (3), were discovered and characterized. Cluster 1 has a regular Rh@Ag-12 icosahedral core, while clusters 2 and 3 have distorted RhH@Ag-12 and RhH2@Ag-12 icosahedral cores respectively. The insertion of one hydride dopant eliminates one capping silver atom on the cluster surface, resulting in the general formula [RhH x @Ag21-x {S2P((OPr)-Pr- n )(2)}(12)] (x = 0-2). Clusters 1-3 exhibit intense emissions in the near-infrared region, with involvement of the encapsulated heterometal's 4d orbitals in the optical processes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
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
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, Inorganic & Nuclear
Peng Shao, Zi-Li Zhao, Hui Zhang, Ya-Ru Zhao, Yun Hao Tiandong
Summary: The study systematically investigates the lanthanide element Pr doped neutral and anionic silicon clusters using density functional theory, to alter the electronic and magnetic properties of the clusters. The results show that sigma-type and pi-type bonds are formed among the silicon and lanthanide atoms, providing insights into the nature of bonding. Additionally, the analysis of Mulliken population helps in understanding the localization of charge and charge-transfer information within the clusters.
JOURNAL OF CLUSTER SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Sheng-Jie Lu
Summary: Anion photoelectron spectroscopy, quantum chemistry calculations, and a particle swarm optimization algorithm were used to investigate the structural and bonding properties of TaSi16-/0 clusters. The results showed that both the TaSi16- anion and TaSi16 neutral have a fullerene-like cage structure with double delocalized bonding patterns and aromaticity. TaSi16- was also identified as a superatom cluster with a closed-shell electron configuration.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Lijuan Yan
Summary: This article reports a new geometric structure of spherical trihedral metallo-borospherene and predicts a highly stable spherical trihedral metallo-borospherene based on theoretical calculations. Detailed analysis and simulations are provided.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Jiarui Li, Rui Wang, Wanrong Huang, Yu Zhu, Boon K. Teo, Zhigang Wang
Summary: This work presents a series of endohedral metallofullerene superatoms [Mg@ C20]n, with n = 4, 2, 0, -2, and -4. The study reveals that Mg donates most of its 3s electrons to the C20 shell, resulting in the ionic states of Mg2+@[C20]n-2. Calculations show that the superatomic electronic configuration of these clusters is 1S21P61D101F4-n. The interaction between Mg2+ ion and [C20]n-2 is predominantly ionic in nature. Ultraviolet-visible spectra offer a theoretical basis for identifying these clusters. This research aims to promote the synthesis of these smallest superatomic systems.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Timo Schulz, Paul Konieczny, Dennis R. Dombrowski, Simon Metz, Christel M. Marian, Rainer Weinkauf
Summary: In this study, photodetachment-photoelectron spectroscopy was used to measure the electron affinities and the energetics of the lowest excited electronic states of para-terphenyl, para-quaterphenyl and para-quinquephenyl. The comparison between experimental data and calculated values provides insights into the molecular structure and energy levels of these molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Shuai-Ting Yan, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng
Summary: Cu4On- (n = 1-4) clusters were investigated using a combination of mass-selected anion photoelectron spectroscopy and density functional theory calculations. The most stable structure of Cu4O- was found to be an irregular planar pentagon, while Cu4O2- and Cu4O3- exhibited non-planar structures. The global minimum geometry of Cu4O4- was a quasi-square eight-membered ring with some aromaticity.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Bin Yang, Xi-Ling Xu, Wei-Jun Zheng, Hong-Guang Xu
Summary: In this study, we investigated the structural characteristics and bonding properties of Cr2Sin- clusters using experimental and theoretical methods. It was found that for n < 8, the most stable structures have surface Cr atoms, while for n >= 8, the most stable structures have one Cr atom encapsulated in a cage formed by other Cr atoms and Si atoms.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Aaron Shah, Huta Banjade, Zhen-Chao Long, Zhao-Ou Gao, Hong-Guang Xu, Weijun Zheng, Puru Jena
Summary: Gold exhibits halogen-like behavior at the nanoscale, forming superhalogens and showing resemblance in photoelectron spectra.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Chao -Jiang Zhang, Wen-Shuai Dai, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng
Summary: The geometric structures of AlnC- (n = 6-15) anions were determined by mass-selected anion photoelectron spectroscopy. The most stable structure of Al6C- is a carbon endohedral triangular prism, while Al7C- is a magic cluster with high stability. The structures of Al7-9C- can be viewed as aluminum atoms attached around Al6C-.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Shuai-Ting Yan, Xi-Ling Xu, Hong-Guang Xu, Wei-Jun Zheng
Summary: The structural and electronic properties of bimetallic oxide clusters YCu(2)O(n) are investigated using anion photoelectron spectroscopy and density functional theory calculations. The results show that these clusters have different structures and the Y-O and Cu-O bonds dominate.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Inorganic & Nuclear
Li-Juan Zhao, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng
Summary: We present joint anion photoelectron spectroscopy and theoretical studies for Mn2Ge6- and Mn2Ge7-. Experimental results show that Mn2Ge6- and Mn2Ge7- have vertical electron detachment energies of 2.58 +/- 0.08 and 2.88 +/- 0.08 eV, respectively. Theoretical calculations predict that the extension of Mn2Ge7 to Mn2nGe4n+3 may be able to produce a new type of Mn-doped germanium nanostructure.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Shuai-Ting Yan, Zhen-Chao Long, Xi-Ling Xu, Hong-Guang Xu, Wei-Jun Zheng
Summary: Bimetallic niobium-doped aluminum clusters, NbAln-/0 (n = 3-12), were studied using size-selected anion photoelectron spectroscopy and theoretical calculations. The structures of NbAln- anions with n = 3-8 can be described by gradually adding Al atoms to the NbAl3- core. From n = 9, the lowest-energy geometric structures of NbAl9-12- transform into bilayer structures. NbAl12- has a C-3v symmetric structure, resembling a NbAl6 regular hexagon over a bowl-shaped Al-6 structure. The unusual stability of NbAl9 and NbAl12- may be attributed to their closed-shell electron configurations with superatomic features.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Zhiyou Wei, Hongguang Xu, Xiling Xu, Gang Feng, Weijun Zheng, Tao Li
Summary: The structures of magnesium chloride dimer-water clusters were investigated to understand the dissolution of magnesium chloride in water. It was found that the most stable structures were confirmed by comparing vertical detachment energies with experimental measurements. The addition of water molecules induced structural changes and charge transfer behavior in the clusters, affecting their stability and evolution.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Li-Juan Zhao, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng
Summary: In this study, Ge3n+1O-/0 (n = 1-3) clusters were investigated using anion photoelectron spectroscopy and theoretical calculations. The lowest energy structures of Ge4O- and Ge4O were found to be a bent Cs symmetric trigonal bipyramidal structure and a C3v symmetric trigonal bipyramidal structure, respectively. Ge7O- showed two coexisting low-lying isomers, while Ge7O had a C-3v symmetric structure. The structures of Ge10O- and Ge10O were obtained by adding an O atom to different binding sites on a C-3v symmetric Ge-10. The chemical bonding analyses revealed the interactions between the O atom and nearby Ge atoms, forming various bonds in different geometries. The large HOMO-LUMO gaps of Ge3n+1O (n = 1-3) indicated their high stability. Molecular dynamics simulations showed that both Ge7O and Ge10O were dynamically stable at 300 and 500 K. This work suggests that the C(3v) symmetric Ge-3 units and the insertion growth pattern may be applicable for constructing 1D germanium oxide nanostructures with the chemical formula of Ge3n+1O.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Li-Juan Zhang, Bin Yang, Da-Zhi Li, Ling Pei, Umar Farooq, Xi-Ling Xu, Wei-Jun Zheng, Hong-Guang Xu
Summary: A systematic study of V2-doped silicon clusters was conducted to investigate their structures and electronic properties. Experimental results showed that V2Si12- cluster had the highest detachment energy, while V2Si7- and V2Si14- clusters had lower values. Structural analysis revealed the gradual formation of an antihexagonal prism structure. Molecular orbital and atoms in molecule analysis indicated the significance of the delocalized interaction between V-V bond and V-2 moiety with Si n ligand for stabilizing the cluster structures.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Li-Juan Zhao, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng
Summary: The discovery of graphene and its excellent properties has led to the search for more 2D materials. Understanding the structures and properties of the smallest repeating units is crucial for the design of 2D materials. This study reports the potential of a Ge3O3 cluster to construct a germanium oxide 2D nanostructure.
Article
Chemistry, Physical
Zhen-Chao Long, Zhi-You Wei, Kai-Wen Liu, Xi-Long Li, Xi-Ling Xu, Hong-Guang Xu, Wei-Jun Zheng
Summary: The structures and bonding properties of lithium polysulfide clusters LiSn-/0 (n = 3-5) and Li2S4-/0 were investigated. The vertical detachment energies of LiS3-, LiS4-, LiS5-, and Li2S4- were determined. The results provide insights into the formation of lithium polysulfides in lithium sulfur batteries.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Li-Juan Zhang, Bin Yang, Da-Zhi Li, Ling Pei, Umar Farooq, Xi-Ling Xu, Wei-Jun Zheng, Hong-Guang Xu
Summary: A systematic study of the structures and electronic properties of V-2-doped silicon clusters, V2Sin-/0 (n = 7-14), was conducted. It was found that the V2Si12 cluster has the highest detachment energy, while V2Si7 and V2Si14 clusters have lower detachment energies. The stability of structures in V2Sin- clusters with different sizes was analyzed, and a correlation between the bond order of V-V bond and the electron density was observed.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Li-Juan Zhao, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng
Summary: The structures and properties of Mn2Ge4-/0 and Mn2Ge5-/0 were investigated using anion photoelectron spectroscopy and theoretical calculations. It was found that both clusters have specific molecular structures and electronic states, exhibiting highly ferromagnetic characteristics.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Aaron Shah, Huta Banjade, Zhen-Chao Long, Zhao-Ou Gao, Hong-Guang Xu, Weijun Zheng, Puru Jena
Summary: Gold exhibits halogen-like properties at the nanoscale, forming superhalogens in small clusters with electron affinities higher than those of any halogen atom.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)