Article
Chemistry, Physical
Qing Chen, Zhaoxian Qin, Shuang Liu, Mingchang Zhu, Gao Li
Summary: This study presents a novel method to convert the anionic [Ag16Au13L24](3-) nanocluster into a charge neutral nanocluster of [Ag16Au13L24](0) via oxidation using H2O2 as the oxidant. The three-electron loss process during oxidation was confirmed by electron paramagnetic resonance and mass spectrometry. The one-way conversion process is monitored in situ by UV-visible spectroscopy, showing a nanocluster charge effect manifested in the spectra.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Qing-Hua Lu, Jun Lu, Xiao-Jun Li
Summary: Simulated photoelectron spectroscopy was used to investigate the structural evolution and electronic properties of TiASi(l) clusters and their anions. The results revealed similar configurations among the clusters, with TiASi(4) identified as the basic constituent framework. As the cluster size increased, the lowest-energy structures shifted from exohedral to cage structures. Neutral TiASi(4) clusters exhibited better stability compared to the anionic clusters.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Qing Yang Li, Yan Fei Hu, Song Guo Xi, Yuan Yuan Li, Hang Yang, Yu Quan Yuan, Jie Yang, Meng Chun Li
Summary: This paper systematically investigates the structure evolution and charge distribution of small-sized magnesium clusters doped with barium atoms, revealing a highly stable Ba2Mg8 cluster as the most stable one among the studied clusters.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Benben Huang, Hanyu Zhang, Lijun Geng, Zhixun Luo
Summary: In this study, we conducted a comprehensive investigation on the gas-phase reactions of nitrogen-based tantalum clusters. It was found that Ta10- exhibited inertness and had a stable D4d bipyramidal prolate structure. The organized superatomic orbitals of Ta10- had the largest HOMO-LUMO gap and second-order difference of binding energy, which were associated with Jahn-Teller distortion.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Benben Huang, Hanyu Zhang, Lijun Geng, Zhixun Luo
Summary: We conducted a comprehensive study on the gas-phase reactions of Tan- (n = 5-27) with nitrogen and discovered the unique inertness and stability of Ta10-. The structure and characteristics of the superatomic orbitals explained these properties.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Xiao-Feng Gao, Guang-Hui Liu, Xian-Kai Hu, Lan-Li Chen, Ben-Chao Zhu, Ding-Shan Zheng, Yan-Hua Liao
Summary: Gas-phase NbMgn (n = 2-12) clusters were fully searched and optimized using CALYPSO software and DFT calculations. The study investigated the energy isomers, charge-transfer properties, infrared and Raman spectra, and optical properties of these clusters. The NbMg8 cluster was found to have superior nonlinear optical characteristics, making it a potential candidate for specialized devices.
Article
Materials Science, Multidisciplinary
Kashinath T. Chavan, Sharat Chandra, Anjali Kshirsagar
Summary: This study presents electronic structure studies of a semiconducting stoichiometric cage-like Cd9Te9 cluster based on first principles theory. Passivation of the cluster with fictitious hydrogen atoms leads to substantial changes in its electronic structure, including widening of the energy gap and increased stability. Mono-doping of the cluster with transition metal atoms shows polarization near the Fermi level, and the passivated cluster exhibits half-metallic behavior. Comparisons between the partial density of states of bare and passivated clusters upon doping suggest potential suitability of the cage-like cluster for spintronics applications.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Su Hong Liu, Ya Jie Qi, Yu Zhu Jin, Yu Ying Wang, Cong Liu, Pei Sun, Kai Ge Cheng, Ming Xing Zhao, Xiang Nan Li
Summary: Metallic clusters are of great interest for their unique structure and bonding, and their potential as innovative nanomaterials. In this study, the most stable structures of neutral and anionic Mg-n and CaMgn clusters (n = 2-15) were investigated, and their spectroscopic properties and bonding mechanisms were studied. The results show that the most stable structures change with cluster size, and a highly stable CaMg9 cluster with unique properties was discovered.
RESULTS IN PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Anish Kumar Das, Sourav Biswas, Vaibhav S. Wani, Akhil S. Nair, Biswarup Pathak, Sukhendu Mandal
Summary: This study reports a new thiol-protected copper nanocluster with a rare Cu(0)-containing core. The unique structure and electronic properties of this nanocluster enable it to exhibit violet emission at room temperature through charge transfer phenomena. The optical properties are further enhanced by confining the surface protecting ligands with β-cyclodextrin supramolecular adduct formation.
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
Biochemistry & Molecular Biology
Meiling Hou, Xing Zhou, Chao Fu, Tingting Nie, Yu Meng
Summary: In this study, the electronic properties and selective adsorption for CO2 of nickel boride clusters (NiB)n, (n = 1 to 10), were investigated using the first principles method. The optimized structures and stability of the clusters were analyzed based on binding energy per atom. It was found that 3D geometries were more stable for (NiB) n clusters from n = 4, compared to plane clusters. Various electronic properties were calculated, including vertical electron affinity, vertical ionization energy, chemical potential, and highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap. The results revealed that (NiB)6 and (NiB)10 exhibited a higher affinity for CO2 adsorption due to the formation of a charge delivery channel along the Ni!B!CO2 path, with (NiB)10 showing more practical CO2 desorption temperature and a broader window for selective adsorption of CO2 over N-2. Density of states analysis indicated that the enhanced CO2 adsorption on (NiB)10 can be attributed to the synergistic effect between Ni and B, providing more active sites for CO2 adsorption and promoting electron transfer from the surface to the CO2 molecule. Therefore, (NiB)10 is considered a promising candidate for CO2 capture.
Article
Physics, Condensed Matter
Lu Zeng, Mei-Kun Liang, Xiao-Fan Wei, Jia Guo, Wei Dai, Ben-Chao Zhu
Summary: Multiple potential stable structures of X-doped magnesium clusters were investigated using CALYPSO structure searching software and density functional theory calculations. Among these clusters, XMg8 (X = Ge, C, Sn) were found to be the most stable due to the covalent sigma bond interaction of X-Mg and Mg-Mg. Theoretical calculations of IR and Raman spectra of XMg8 clusters were also conducted for future experimental observations.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Multidisciplinary
Lin Zhang, Zhen Cui
Summary: Nine different non-metals doped silicon carbide (NM-SiC) configurations were studied using density functional theory. The properties of NM-SiC, including magnetic, electronic, and optical behaviors, were investigated. The results showed that different dopants could modify the magnetic, electronic band structure, and absorption spectrum of SiC.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Yan-Hua Liao, Jia Guo, Ping-Ji Deng, Wei Dai, Lu Zeng, Ben-Chao Zhu
Summary: A detailed theoretical study on the structures, electronic, and spectroscopic properties of GeMgn+ (n = 2-12) clusters was reported utilizing the CALYPSO program and density functional theory (DFT). GeMg8+ was found to exhibit robust local stability, qualifying it as a magic cluster. Charge transfer analysis revealed that germanium atoms act as electron acceptors while magnesium atoms act as electron donors in all clusters.
JOURNAL OF CLUSTER SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
An-jiang Tang, Qi-shan Huan, Shi-yun Tang, De-ju Wei, Jun-jiang Guo, Yu-han Zhao
Summary: This study investigates the chemical structure stabilities of the SixFy (x <= 6, y <= 12) series through FMO, MBO, MS-EPS, NPA calculations, and infrared spectroscopy analysis. Results indicate that SiF4 is the most stable, SiF2 is unstable, and chains exhibit higher stability than rings. Additionally, compounds in this series tend to be attacked by nucleophiles and show poor stability when encountering them.
Article
Plant Sciences
Nguyen Minh Thuy, La Bao Phung, Ngo Van Tai, Vo Quang Minh
Summary: In recent years, there has been increasing interest in the color and function of the Butterfly pea flower. However, preserving its extract has proven difficult, leading to the application of foam drying technology. This study investigated the effect of foaming conditions on the characteristics of the foam, and determined the most suitable conditions for the process. The research findings demonstrated that albumin ratio, carboxymethyl cellulose (CMC) ratio, and whipping time strongly influenced the foaming process, with the optimal conditions being 9.3% albumin, 0.79% CMC, and a stirring time of 19 minutes. The resulting foam-mat dried powder showed high quality and is suitable for various processing processes.
PLANT SCIENCE TODAY
(2023)
Article
Food Science & Technology
Nguyen Minh Thuy, Nguyen Thi Tieu Phung, Tran Ngoc Giau, Vo Quoc Tien, Ngo Van Tai, Vo Quang Minh
Summary: This study investigates the effects of adding Gac aril and xanthan gum on the quality characteristics of macaroni. The results show that adding 7% Gac aril and 1.5% xanthan gum can enhance the color, structure, and bioactive compounds (beta-carotene and lycopene) of macaroni.
ACTA SCIENTIARUM POLONORUM-TECHNOLOGIA ALIMENTARIA
(2023)
Article
Materials Science, Multidisciplinary
Ramasamy Murugesan, Ewald Janssens, Joris Van de Vondel, Valeri Afanas'ev, Michel Houssa
Summary: The size dependent interaction between Cu(n) (n = 1-5) clusters and pristine and defective graphene (C-vacancy) has been explored using density functional theory. The computed binding energies show a much stronger interaction in the case of defective graphene compared to pristine graphene. Non-collinear spin-polarized simulations reveal a spin splitting of a few meV induced by the proximity of Cu(n) clusters. Low energy band spin textures are obtained, and a spin-valley coupling is predicted for even atom clusters on pristine graphene, leading to a spin lifetime anisotropy. For defective graphene, complete out-of-plane spin textures and a large spin splitting of 40-100 meV are observed for Cu(n) clusters with local magnetic moments. However, for Cu-4/defective graphene with no net magnetic moment, spin-valley coupling prevails near the band edges.
JOURNAL OF PHYSICS-MATERIALS
(2023)
Article
Engineering, Electrical & Electronic
Nguyen Thi Quynh Lien, Nguyen Thi Thai An, Nguyen Minh Tam, H. V. Tuyen, N. N. Trac
Summary: A spectroscopic study was conducted on zinc sodium borotellurite (ZNB) glass doped with Eu3+, Tb3+, and Eu3+/Tb3+ ions synthesized through a melt-quenching method. The X-ray diffraction results showed that the glass prepared was amorphous, and there were differences in absorption spectra between Eu3+-doped and Tb3+-doped glass samples. Excitation spectra of Eu3+ and Tb3+ ions revealed three phonon energies of the ZNB host lattice. Intensity parameters were calculated using the Judd-Ofelt theory and used to evaluate the radiative transition of Eu3+ ions in ZNB glass, including lifetime, transition probability rate, effective line width, stimulated emission cross-section, and branching ratio. The co-doping of Eu3+ and Tb3+ ions in ZNB glass resulted in multicolor emissions and confirmed the energy transfer process between Tb3+ and Eu3+ ions.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Article
Biochemical Research Methods
Nguyen Minh Tam, Trung Hai Nguyen, Minh Quan Pham, Nam Dao Hong, Nguyen Thanh Tung, Van V. Vu, Duong Tuan Quang, Son Tung Ngo
Summary: The first oral drug for COVID-19, Paxlovid, has been authorized; however, its major component nirmatrelvir is linked to some side effects. Concerns about drug resistance due to novel variants highlight the urgent need to design new potent inhibitors to prevent viral replication.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Chemistry, Multidisciplinary
Jianzhi Xu, Joost M. Bakker, Olga V. Lushchikova, Peter Lievens, Ewald Janssens, Gao-Lei Hou
Summary: This study reports the gas-phase synthesis and in situ characterization of the C60V+ complex, and identifies the most probable binding position of a vanadium cation on C-60. The complex demonstrates high thermal stability, which is attributed to large orbital and electrostatic interactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Inorganic & Nuclear
David Yubero Valdivielso, Christian Kerpal, Wieland Schoellkopf, Gerard Meijer, Andre Fielicke
Summary: A series of saturated ruthenium cluster carbonyls have been synthesized and characterized by infrared spectroscopy. Their size-specific IR spectra in the regions of carbonyl stretch vibration and Ru-C-O bending modes are obtained. The structures of these cluster carbonyls are assigned based on density functional calculations. Different activated CO ligands are identified in these cationic cluster carbonyls, ranging from terminal ligands to symmetrically bridging CO ligands with varying degrees of interaction with additional Ru atoms.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Thi Hong Trang Nguyen, Zviadi Zarkua, Chinnabathini Vana Chinnappa, Wenjian Hu, Sreeprasanth Pulinthanathu Sree, Didier Grandjean, Deepak Pant, Ewald Janssens
Summary: The development of earth-abundant and high-performance bifunctional catalysts for electrochemical water splitting remains a challenge. In this study, mesoporous cobalt iron oxide inverse opals were fabricated with different mole ratios of cobalt and iron. The as-prepared catalyst with equal concentrations of Fe and Co exhibited remarkable OER and HER performances with low overpotentials and small Tafel slopes. It outperformed noble metal catalysts and showed excellent long-term stability, attributed to the synergistic effects of particle size, crystallinity, oxygen efficiency, active sites, and specific surface area.
Article
Chemistry, Physical
Bao-Ngan Nguyen-Ha, Ngoc Thach Pham, Pieterjan Claes, Peter Lievens, Andre Fielicke, Vu Thi Ngan, Minh Tho Nguyen, Ewald Janssens
Summary: A series of small chromium-doped silicon clusters CrSin with n = 3-10 in different charge states were studied using quantum chemical methods. The experimental and theoretical results show that the structural growth mechanism of these clusters depends on the charge. The Cr dopant occupies an exohedral position in the clusters and has a large positive charge. The enantiomeric isomers of certain CrSin clusters can be distinguished by their electronic circular dichroism spectra, making them potential building blocks for optical-magnetic nanomaterials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Vana Chinnappa Chinnabathini, Fons Dingenen, Rituraj Borah, Imran Abbas, Johan van der Tol, Zviadi Zarkua, Francesco D'Acapito, Thi Hong Trang Nguyen, Peter Lievens, Didier Grandjean, Sammy W. Verbruggen, Ewald Janssens
Summary: Cluster beam deposition is used to fabricate well-defined bimetallic plasmonic photocatalysts, enhancing their activity and providing insights into their properties. The deposited clusters exhibit composition-dependent electron transfer and composition-dependent enhancement of their photocatalytic activity under simulated solar light. The study confirms that Au0.3Ag0.7 composition shows the largest near-field enhancement and superior photocatalytic self-cleaning activity, attributed to the plasmonic effect of the bimetallic clusters.
Article
Chemistry, Multidisciplinary
Khuong Quoc Vo, Man Van Tran, Thu Anh Nguyen, Anh-Thi Tran Cao, Sy Van Vu, Kha Ni Tran, Nguyen Thanh Si, Vu-Nhat Pham
Summary: In this study, a nanosubstrate for trace determination of sulfathiazole (STZ) was prepared using surface-enhanced Raman scattering (SERS) technique. The nanosubstrate, composed of spinous gold nanoparticles (SGNPs) with long tips, showed high sensitivity and good reproducibility. It could detect STZ at low concentrations and had an excellent linear correlation between concentration and intensity. The nanosubstrate has potential applications in measuring various antibiotics.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Physical
Pham Vu Nhat, Nguyen Thanh Si, Andre Fielicke, Vitaly G. Kiselev, Minh Tho Nguyen
Summary: The geometry of the neutral Au-18 gold cluster was investigated using quantum chemical calculations and far-infrared multiple photon dissociation spectroscopy. Two potential isomers, derived from a star-like Au-17 structure, were identified to contribute to the experimental IR spectrum. The detection of a stable core-shell isomer in the Au-18 cluster is intriguing and has not been found before for small neutral gold clusters. The calculated IR spectra of both isomers agree well with the experimental FIR-MPD spectra.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Physical
Wenjian Hu, Didier Grandjean, Jan Vaes, Deepak Pant, Ewald Janssens
Summary: This review focuses on the recent advances in synthesis, characterization, and performance of copper chalcogenide materials for CO2 electroreduction, with an emphasis on strategies to enhance their performance. Despite overall progress, issues of selectivity and stability still exist and require further investigation. Future directions include rational design and advanced characterization techniques for efficient and selective CO2 electroreduction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Piero Ferrari, Klavs Hansen, Ozan Lacinbala, Ewald Janssens, Peter Lievens
Summary: The unimolecular fragmentation channels of highly excited cationic carbon clusters were measured and the role of rotational entropy in the competition between monomer and trimer decays was quantified. The dominant channel was found to be the loss of the neutral trimer, except for N = 11, 12 clusters which decayed by monomer emission, and C25+ cluster which showed competing loss of C2 and C3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)