Article
Chemistry, Physical
Gaber A. M. Mersal, A. A. H. Basry, M. Khodari
Summary: The study investigated the mechanism of interaction between metformin and halogen molecules using experimental and theoretical methods, highlighting the crucial role of orthogonal hydrogen bonds and halogen bonds in stabilizing molecular structures, as well as the significant impact of solvents on the stability of complexes.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Chaoqin Huang, Lei Xie, Hongbing Wang, Wei Sun, Zhaofeng Liang, Zheng Jiang, Fei Song
Summary: In this study, the adsorption effect of CO on VSe2 was systematically investigated using in-situ scanning tunneling microscopy and density functional theory calculations. At low CO pressure, a few adsorbed CO molecules cause the desorption of top-Se atoms and the formation of point defects. As the pressure increases, the adsorbed CO amount and the desorption of underlying V atoms increase, leading to the structural transition of the entire VSe2. It is worth noting that CO atmosphere was continuously injected during the experiment, and some dynamic behavior of CO adsorption on VSe2 was captured in the STM images, which is rarely observed in other static systems like UHV-STM.
APPLIED SURFACE SCIENCE
(2023)
Article
Multidisciplinary Sciences
Pai Li, Feng Ding
Summary: In this study, a machine learning force field was trained to explore the atomic-level explanation of herringbone reconstruction on the Au(111) surface. It was found that the lattice deformation in deeper layers of Au plays a critical role in the herringbone reconstruction, and the herringbone reconstruction is energetically favored over stripe reconstruction when the slab thickness exceeds 12 atomic layers. Additionally, the study revealed the high stability of herringbone reconstruction at high temperatures, and a slight strain can induce a transition from herringbone to stripe pattern, consistent with experimental observations.
Article
Chemistry, Physical
Juan M. Lombardi, Doris Grumelli, Rico Gutzler, H. Fabio Busnengo, Paula Abufager
Summary: We used density functional theory (DFT) calculations to analyze the properties of FeTPyP self-assembled monolayers (SAMs) and FeTPyP+Fec metal-organic coordination networks (MOCNs) on Au(111). The relative importance of multiple competing interactions that determine the optimum structure and stability of both networks was determined through a rigorous step-by-step approach. In the FeTPyP/Au(111) SAMs, we observed a complex energy landscape, with molecules preferring molecule-molecule distances around 13.7 and 14.3 angstrom. Molecule-surface interactions were more prominent in less dense packing (around 14.3 angstrom), while intermolecular interactions favored the compact structure (around 13.7 angstrom). In the FeTPyP-Fec/Au(111) MOCN, the strong Fec-Npy bond between the peripheral iron atom Fec and nitrogen atoms of neighboring pyridyl groups (Npy) was found to drive the network development, with the preferred molecule-molecule distance remaining at around 13.7 angstrom. These findings highlight the necessity of theoretical treatments that consider all relevant interactions to adequately describe surface-supported SAMs and MOCNs.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Yuuki Adachi, Runnan Zhang, Xinbo Wang, Masahiro Fukuda, Taisuke Ozaki, Yoshiaki Sugimoto
Summary: The placement of a silicon impurity atom on monolayer silicene forms a two-dimensional island, which can be manipulated to achieve atomic-scale control over silicon structures. Density functional theory calculations confirm the local reconstruction of monolayer silicene induced by the silicon impurity atom. Our findings indicate that controlling the buckling structure of monolayer silicene can tune the band structures and functionalities, which is significant for applications.
APPLIED SURFACE SCIENCE
(2023)
Article
Biochemistry & Molecular Biology
Alessandra Forni, Rosario Russo, Giacomo Rapeti, Stefano Pieraccini, Maurizio Sironi
Summary: Through density functional theory calculations, it was found that there is an interdependence between halogen and hydrogen bonding in the shared pi-electron system of benzene, indicating that the two interactions are not strictly independent of each other.
Article
Chemistry, Physical
Matheus P. Lima, Naidel A. M. S. Caturello, Juarez L. F. Da Silva
Summary: By using first-principles density functional theory calculations and the k-means clustering algorithm, we investigated the influence of the Au(111) substrate on the morphology of MoS2 nanoflakes. The results show that features such as symmetry, roughness, and vertical S-Au stacking play a significant role in the nanoflake/gold interaction, indicating the importance of substrate engineering for the nanoflake morphology.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Alba Sorroche, Sonia Moreno, M. Elena Olmos, Miguel Monge, Jose M. Lopez-de-Luzuriaga
Summary: Au center dot center dot center dot H X (X = N or C) hydrogen bonding is gaining interest in both intrinsic study and operability in different fields. The role of these interactions in the stabilization of gold(I) complexes has been studied, but their role in the minimum free energy reaction pathway of a given catalytic process remains unexplored. Here, we report that complex [Au(C.CPh)(pip)] (pip = piperidine) catalyzes the A3-coupling reaction for the synthesis of propargylamines, thanks to the directing role of Au(I) in weak hydrogen bonding interactions with the reactants along the free energy profile. Density Functional Theory (DFT) calculations, along with topological non-covalent interactions (NCI), interaction region indicator (IRI), and quantum theory of atoms in molecules (QTAIM) analysis, accurately describe these interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Physics, Multidisciplinary
Xiao Chang, Li Huang, Yixuan Gao, Changjiang Yu, Yun Cao, Long Lv, Xiao Lin, Shixuan Du, Hong-Jun Gao
Summary: In this study, the adsorption structure of DOATF molecules on Au(111) surface was investigated using STM and nc-AFM. The STM images showed four furanzan rings, while the nc-AFM images revealed a bright protrusion off the center of the molecule. DFT calculations confirmed that the bright feature in the nc-AFM images corresponds to an N-O coordinate bond pointing upwards.
Article
Chemistry, Multidisciplinary
Sergey Baykov, Daniil M. Ivanov, Svetlana O. Kasatkina, Bartomeu Galmes, Antonio Frontera, Giuseppe Resnati, Vadim Y. Kukushkin
Summary: The co-crystallization of tetracyanobenzene with haloarenes was studied, and it was found that the stacking interactions and lone pair-pi-hole bonds between the molecules promote the strength of halogen bonding. The stacking interactions increase the ability of haloarenes to act as halogen bonding donors.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Materials Science, Multidisciplinary
Hailong Guo, Zilin Ruan, Xiang Ren, Jianchen Lu, Cuixia Yan
Summary: The self-assembly behavior of PCB molecules on Au(111) surface has been studied through first principle calculation, revealing an antiparallel arrangement and matching lattice parameters with the substrate. The interactions between molecule-substrate and molecule-molecule were found to significantly affect the self-assembly process, with the former playing a dominant role.
MATERIALS RESEARCH EXPRESS
(2021)
Article
Chemistry, Physical
Andreas Riemann, Lucas Browning, Hunter Goff
Summary: In this study, the behavior of naphtho-merocyanine on an Au(111) substrate was investigated using computational chemistry methods and Scanning Tunneling Microscopy. The experiments demonstrated a strong preference for dimer formation of the merocyanine molecules. Through topographical measurements and computational chemistry calculations, two distinct dimer configurations were identified, providing insights into possible pathways for thin film growth.
Article
Nanoscience & Nanotechnology
Egzona Neziri, Wei Zhang, Alexander Smogunov, Andrew J. Mayne, Abdelkader Kara, Yannick J. Dappe, Hamid Oughaddou
Summary: We report on the structural properties of Bi on Au(110) using LEED, STM, and DFT calculations. Various reconstructions are observed at a Bi coverage lower than 1 ML, and we focus on the Bi/Au(110)-c(2 x 2) reconstruction (at 0.5 ML) and Bi/Au(110)-(3 x 3) structure (at 0.66 ML). We propose models for both structures based on STM measurements and confirm them further using DFT calculations.
Article
Materials Science, Multidisciplinary
Junqiu Zhang, Xingxing Dong, Shaogang Xu, Yipu Xia, Wingkin Ho, Hu Xu, Maohai Xie
Summary: In this study, platinum-phosphorus networks were obtained by P adsorption on Pt(111), enriching the diverse structures of metal-phosphorus networks and providing new insights into the formation mechanism of epitaxial P and its interaction with the noble metal substrate.
Article
Chemistry, Multidisciplinary
Andrey S. S. Smirnov, Alexander S. S. Mikherdov, Anton V. V. Rozhkov, Rosa M. M. Gomila, Antonio Frontera, Vadim Yu. Kukushkin, Nadezhda A. A. Bokach
Summary: Co-crystallization of 1,4-diisocyanobenzene (1) and 1,4-diisocyanotetramethylbenzene (2) with halogen bond donors such as 1,4-diiodotetrafluorobenzene (1,4-FIB) and 4,4'-diiodoperfluorobiphenyl (4,4'-FIBP) resulted in the formation of co-crystals 1 . 1,4-FIB, 1 . 4,4'-FIBP, and 2 . 1,4-FIB. The solid-state structures showed 1D-supramolecular arrangements based on poorly explored I...C halogen bonding, and the use of tetraiodoethylene (TIE) resulted in a 3D-framework supramolecular architecture in the structure of 1 . TIE. DFT calculations indicated moderately strong I...C non-covalent interactions, and NBO analysis revealed relevant LP(C)->sigma* charge transfer effects in all co-crystals.
CHEMISTRY-AN ASIAN JOURNAL
(2023)
Article
Multidisciplinary Sciences
Jian Gou, Bingyu Xia, Xuguang Wang, Peng Cheng, Andrew Thye Shen Wee, Wenhui Duan, Yong Xu, Kehui Wu, Lan Chen
Summary: Quinary charge states of solitary defects are realized and manipulated in 2D intermetallic semiconductor, displaying unusually delocalized defect states and ultralow charging energy, suggesting possible application in charge-based qubits.
NATIONAL SCIENCE REVIEW
(2022)
Article
Engineering, Environmental
Wuxiang Zhang, Ming Yang, Hao Zhang, Xiaojiang Yu, Wen Zhang, Andrew T. S. Wee, Xin Yan, Junwen Qi, Jiansheng Li
Summary: The study synthesized FeCo alloy@N-doped carbon yolk-shell nanoreactors with excellent catalytic activity and stability in degrading bisphenol A. Factors such as protecting the framework structure, increasing specific surface areas and pore volumes, facilitating pollutant adsorption, and solving metal leaching problems were identified as important influences on the catalytic performance.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Shuo Sun, Jing-Yang You, Sisheng Duan, Jian Gou, Yong Zheng Luo, Weinan Lin, Xu Lian, Tengyu Jin, Jiawei Liu, Yuli Huang, Yihe Wang, Andrew T. S. Wee, Yuan Ping Feng, Lei Shen, Jia Lin Zhang, Jingsheng Chen, Wei Chen
Summary: Large-gap QSH systems were successfully fabricated by utilizing the substrate-orbital-filtering effect, which selectively filters Bi pz orbitals to generate pxy orbitals with nonzero magnetic quantum numbers. This strategy provides a general approach for designing large-gap QSH systems and exploring their topology-related physics.
Article
Chemistry, Physical
Liang Cai, Vincent Tung, Andrew Wee
Summary: Room-temperature ferromagnetic atomically thin transition metal chalcogenides (TMCs) provide a novel platform for discovering new physical phenomena in the 2D limit and developing next-generation spintronic applications. However, the research on room-temperature ferromagnetism in TMC semiconductors and metals faces challenges, including the inconsistency between density functional theory (DFT) calculations and experimental results.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Junxiong Hu, Jiangbo Luo, Yuntian Zheng, Jiayu Chen, Ganesh Ji Omar, Andrew Thye Shen Wee, A. Ariando
Summary: This review focuses on the magnetic proximity effects at the interface of 2D materials and magnetic oxide insulators, highlighting the unique spin-related phenomena and the fabrication of multifunctional hybrid devices based on spin transport.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Ling Zhou, Junwei Huang, Lukas Windgaetter, Chin Shen Ong, Xiaoxu Zhao, Caorong Zhang, Ming Tang, Zeya Li, Caiyu Qiu, Simone Latini, Yangfan Lu, Di Wu, Huiyang Gou, Andrew T. S. Wee, Hideo Hosono, Steven G. Louie, Peizhe Tang, Angel Rubio, Hongtao Yuan
Summary: The authors report an unconventional excitonic state and bound phonon sideband in layered silicon diphosphide through optical characterization and ab initio calculations.
Article
Multidisciplinary Sciences
Yucheng Jiang, Anpeng He, Kai Luo, Jinlei Zhang, Guozhen Liu, Run Zhao, Qing Zhang, Zhuo Wang, Chen Zhao, Lin Wang, Yaping Qi, Ju Gao, Kian Ping Loh, Andrew T. S. Wee, Cheng-Wei Qiu
Summary: This study reports the unique photomagnetoresistance phenomenon in the van der Waals heterojunctions of WSe2/quasi-two-dimensional electron gas, showing the coexistence of giant PMR and giant NMR. Adjusting the thickness of the material can achieve the maximum PMR and NMR. This research provides directions for high-performance light-tunable spintronic devices.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Physics, Condensed Matter
Meng Liu, Hongyan Ji, Zhaoming Fu, Yeliang Wang, Jia-Tao Sun, Hong-Jun Gao
Summary: Recent experiments confirm that two-dimensional boron nitride (BN) films possess room-temperature out-of-plane ferroelectricity when each BN layer is sliding with respect to each other. This study investigates the sliding ferroelectricity from the perspective of orbital distortion of long-pair electrons. The results indicate that the interlayer van der Waals interaction causes the distortion of the N p(z) orbitals. Based on the picture of out-of-plane orbital distortion, a possible mechanism to tune the ferroelectric polarization by external fields is proposed.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Chemistry, Multidisciplinary
Xuanyi Li, Xifan Xu, Hui Zhou, Huaxian Jia, En Wang, Huixia Fu, Jia-Tao Sun, Sheng Meng
Summary: The emergence of long-range ferromagnetic quantum anomalous Hall (QAH) insulators has opened up new possibilities for combining topology and magnetism in low dimensions. By using atom-thin Chern insulator monolayer MnBr3, the topologically nontrivial electronic states can be systematically tuned by magnetic orders and external fields in stacked Chern insulator bilayers. The bilayers show high-Chern-number QAH states with quantized Hall plateaus and specific magneto-optical Kerr angles in ferromagnetic cases, and Berry curvature singularity induced by electrostatic fields or lasers in antiferromagnetic cases, leading to a novel layer Hall effect depending on the chirality of irradiated circularly polarized light. These findings suggest a universal routine to modulate d-orbital-dominated topological Dirac fermions.
Article
Multidisciplinary Sciences
Jian Gou, Hua Bai, Xuanlin Zhang, Yu Li Huang, Sisheng Duan, A. Ariando, Shengyuan A. Yang, Lan Chen, Yunhao Lu, Andrew Thye Shen Wee
Summary: Conventional ferroelectric compounds require at least two constituent ions for polarization switching. However, in a black phosphorus-like bismuth layer, a single-element ferroelectric state is observed, with concurrent ordered charge transfer and regular atom distortion between sublattices. The Bi atoms in the black phosphorous-like Bi monolayer exhibit a weak and anisotropic sp orbital hybridization, leading to the inversion-symmetry-broken buckled structure and charge redistribution. The in-plane electric polarization is induced in the Bi monolayer, which is experimentally visualized through scanning probe microscopy.
Article
Materials Science, Multidisciplinary
Hui Zhou, Hang Liu, Hongyan Ji, Xuanyi Li, Sheng Meng, Jia-Tao Sun
Summary: We report the emergence of second-order topological states in two-dimensional d-orbital breathing Kagome crystals, specifically in monolayer niobium/tantalum chalcogenide halides M(3)QX(7) (M = Nb, Ta; Q = S, Se, Te; X = Cl, Br, I), through first-principles calculations. The orbital degree of freedom of d orbitals leads to multiple sets of corner states, which can be identified through fraction corner anomaly, orbital components, and real space distribution. Our work extends lattice geometry induced second-order topological states to realistic materials and provides a clear and complete understanding of their multiple sets of second-order topological states.
NPJ QUANTUM MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Yuan Li, Hector Gomez, Jason Tran, Yanwei He, Chengyun Shou, Tianchen Yang, Peng Wei, Roger K. Lake, Jianlin Liu
Summary: In this study, the growth of monolayer h-BN on Ni substrates incorporated with oxygen atoms was investigated. It was found that the increase of incorporated oxygen concentration in the Ni substrate had an adverse effect on the morphology and growth rate of h-BN. Density functional theory calculations revealed that substitutional oxygen atoms can inhibit the growth of h-BN films. The as-grown h-BN monolayers on oxygen-incorporated Ni substrates exhibited high-quality properties.
Letter
Multidisciplinary Sciences
T. J. Whitcher, A. D. Fauzi, C. Diao, X. Chi, A. Syahroni, T. C. Asmara, M. B. H. Breese, A. H. Castro Neto, A. T. S. Wee, M. A. Majidi, A. Rusydi
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Alfian Noviyanto, Ratih Amalia, Pramitha Yuniar Diah Maulida, Mudzakkir Dioktyanto, Bagas Haqi Arrosyid, Didik Aryanto, Lei Zhang, Andrew T. S. Wee, Arramel
Summary: In this study, manganese oxide nanoparticles were successfully synthesized using the hydrothermal method with different temperatures and NaOH concentrations. The results showed that temperature and NaOH concentration played important roles in determining the particle size, crystallinity, and oxygen vacancy occupancy of the manganese oxide nanoparticles.
Article
Chemistry, Multidisciplinary
Lei Zhang, Tong Yang, Arramel, Yuan Ping Feng, Andrew T. S. Wee, Zhuo Wang
Summary: This study systematically investigates the layer-dependent electronic structure of 2D PtTe2 using various experimental and theoretical methods. The research finds that high-quality ultrathin PtTe2 films can be obtained with appropriate substrate and growth temperature choices, which is important for device applications.
