Article
Chemistry, Physical
Shi-Zheng Wen, Si-Dan Zhong, Wei-Qiu Kan, Pu-Su Zhao, Yuan-Chun He
Summary: Hydrochromic coordination polymers, though relatively rare in investigation, have been widely used in various applications. This study focuses on a hydrochromic coordination polymer and its properties, revealing its color-changing ability and high flexibility and stability.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Multidisciplinary Sciences
Scott Broderick, Ruhil Dongol, Tianmu Zhang, Krishna Rajan
Summary: This paper introduces the use of topological data analysis (TDA) as an unsupervised machine learning tool to uncover classification criteria in complex inorganic crystal chemistries. It is shown that TDA automatically identifies a hierarchical classification scheme within apatites based on the commonality of the number of discrete coordination polyhedra that constitute the structural building units common among the compounds, presented in the form of a barcode of homology classifications. Unlike traditional perspectives of structure maps, this new Materials Barcode schema serves as an automated exploratory machine learning tool that can uncover structural associations from crystal chemistry databases and achieve a more nuanced insight into what defines similarity among homologous compounds.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Multidisciplinary
Yaozu Liu, Jingwei Li, Jia Lv, Zitao Wang, Jinquan Suo, Junxia Ren, Jianchuan Liu, Dong Liu, Yujie Wang, Valentin Valtchev, Shilun Qiu, Daliang Zhang, Qianrong Fang
Summary: Although isomerism is rare in covalent organic framework (COF) materials, this study achieved controllable synthesis of topological isomers in three-dimensional COFs for the first time. Different solvents were used to obtain two isomers, JUC-620 and JUC-621, with distinct porous features. JUC-621 with a qtz net showed larger mesopores and higher surface area compared to JUC-620 with a dia net, and it exhibited efficient dye removal and excellent iodine adsorption.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
M. Wirth, K. Shea, T. Chen
Summary: 3D printing allows for the creation of complex microstructures, providing an alternative to specialized machinery. In textile fabrication, 3D printing offers the potential for unique yarn structures, increased manufacturing flexibility, and the development of personalized and adjustable devices. However, there is currently a lack of comprehensive mechanical characterization for 3D printed textiles.
MATERIALS & DESIGN
(2023)
Article
Chemistry, Physical
Olga A. Blatova, Maria A. Solodovnikova, Ekaterina M. Egorova, Vladislav A. Blatov
Summary: This study applied a universal geometrical-topological approach to analyze the crystal structures of intermetallic compounds deposited in the Inorganic Crystal Structure Database. By exploring the local atomic configurations, they identified different types of coordination polyhedra and proposed criteria for determining geometric instability. This research provides useful indicators for checking crystallographic information and validating structural models.
Article
Multidisciplinary Sciences
Runa Koizumi, Dmitry Golovaty, Ali Alqarni, Bing-Xiang Li, Peter J. Sternberg, Oleg D. Lavrentovich
Summary: The morphogenesis of living systems involves unusual topological shape transformations. In this study, a droplet of a nematic liquid crystal changes its equilibrium shape from a simply connected tactoid to a torus. This topological transformation is caused by the interplay of nematic elastic constants, facilitating splay and bend of molecular orientations in tactoids but hindering splay in toroids. This elastic anisotropy mechanism provides insights into topology transformations in morphogenesis and opens possibilities for controlling and transforming the shapes of liquid crystal droplets and related soft materials.
Article
Chemistry, Physical
Xiang-Peng Kong, Tao Jiang, JiaoJiao Gao, Xianbiao Shi, Jian Shao, Yunhuan Yuan, Hua-Jun Qiu, WeiWei Zhao
Summary: This study introduces a new topological semimetal compound VAl3 as an electrocatalyst for the hydrogen evolution reaction (HER) and successfully synthesizes the material. Through density functional theory calculations and experimental validation, the nickel-doped V0.75Ni0.25Al3 alloy exhibits superior electrocatalytic performance.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Engineering, Electrical & Electronic
Priyanath Mal, Bipul Das, G. Bera, G. R. Turpu, C. V. Tomy, Pradip Das
Summary: A comparative study of electronic transport and Hall measurements of PbBi2Te4 and SnBi2YTe4 single crystals revealed that PbBi2Te4 exhibits higher power law indices for electron-electron and electron-phonon interactions, as well as higher quality topological surface states compared to SnBi2Te4.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2022)
Article
Engineering, Chemical
Adeeba Ahmed, Arif Ali, Mohsina Ahmed, Keshaba N. Parida, Musheer Ahmad, Aiman Ahmad
Summary: A 3D coordination polymer CP1 was synthesized via solvothermal method and characterized using various techniques. CP1 showed selective adsorption towards organic dyes with good efficiency, making it a potential effective dye adsorbent for future applications.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Chemistry, Physical
Carlos-Andres Palma
Summary: The principles of topology in condensed matter physics have been extended to fields such as photonics, acoustics, electronics, and mechanics, potentially enabling control and design of topological states and dynamics in dynamic matter. This Perspective explores different topological concepts for dynamic matter and potential functions, with examples of topological tools for studying nonlocal order parameters or invariants in molecular matter towards engineering global properties.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Muhammad Talal Ali Khan, Haisu Li, Nathan Nam Minh Duong, Andrea Blanco-Redondo, Shaghik Atakaramians
Summary: The study presents a new method to enhance integrated terahertz systems performance utilizing topological photonic crystals, demonstrated by experimental validation of topological terahertz planar air-channel metallic waveguides. This technology, combining 3D printing and gold sputtering, shows significant performance improvements and robust transmission characteristics.
ADVANCED MATERIALS TECHNOLOGIES
(2021)
Article
Multidisciplinary Sciences
Tianyi Hu, Weiliang Zhong, Tingfeng Zhang, Weihua Wang, Z. F. Wang
Summary: This work experimentally demonstrates the existence of second-order topological corner states in two-dimensional metal-organic frameworks (2D MOFs) with a star-lattice configuration. The unique topological corner state is directly identified in monolayer Ni3(HITP)2.
NATURE COMMUNICATIONS
(2023)
Article
Polymer Science
Xiaolin Lyu, Hanlin Huang, Zhehao Tang, Longfei Luo, Wenjun Luo, Yan Yu, Zhihao Shen, Xing-He Fan, Zhigang Zou
Summary: This study successfully prepared three-dimensional hexagonal and hexagram prisms with uniform dimensions by crystallizing TPP and a block copolymer, and explored their growth mechanism. The results indicate that crystalline TPP plays an important role in the self-assembly process, and the faceted morphologies of the prisms are infrequent in the field of soft materials.
MACROMOLECULAR RAPID COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Kurt P. Lindquist, Armin Eghdami, Christina R. Deschene, Alexander J. Heyer, Jiajia Wen, Alexander G. Smith, Edward I. Solomon, Young S. Lee, Jeffrey B. Neaton, Dominic H. Ryan, Hemamala I. Karunadasa
Summary: In this study, a stable gold perovskite (Cs4AuAu2Cl12)-Au-II-Cl-III with rare Au(2+) ions was reported, and its structure was determined using single-crystal X-ray diffraction. This research provides an opportunity to investigate the optical and electronic transport properties of the uncommon Au(2+/3+) mixed-valence state and the characteristics of Au2+ ion coordinated to simple ligands. Compared to the Cs2AuAuCl6-Au-I-Cl-III perovskite studied since the 1920s, Cs(4)Au(II)Au(III)2Cl(12) exhibits a 0.7 eV reduction in optical absorption onset and a 10^3-fold increase in electronic conductivity.
Article
Physics, Multidisciplinary
Yating Yang, Jiuyang Lu, Mou Yan, Xueqin Huang, Weiyin Deng, Zhengyou Liu
Summary: The study introduces a new type of topological insulator in a bilayer phononic crystal, which combines first-order and second-order topological features, with one-dimensional edge states and zero-dimensional corner states existing simultaneously in the same system.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Mian Li, Michael O'Keeffe, Davide M. Proserpio, Hai-Feng Zhang
CRYSTAL GROWTH & DESIGN
(2020)
Article
Chemistry, Multidisciplinary
Meng Ge, Yanzhi Wang, Francesco Carraro, Weibin Liang, Morteza Roostaeinia, Samira Siahrostami, Davide M. Proserpio, Christian Doonan, Paolo Falcaro, Haoquan Zheng, Xiaodong Zou, Zhehao Huang
Summary: Metal-organic frameworks (MOFs) are versatile materials known for their combination of inorganic and organic units, offering vast opportunities in various applications. A high-throughput approach using three-dimensional electron diffraction (3DED) was employed to discover a new MOF, ZIF-EC1, with a dense 3D framework structure, leading to its conversion into an efficient electrocatalyst through structural analysis.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Patrick Serafini, Alberto Milani, Davide M. Proserpio, Carlo S. Casari
Summary: Starting from graphene, an algorithm has been developed to systematically generate 2D carbon crystals with tunable structures and properties. Analysis of structural and topological effects reveals how they can tune relative stability and electronic behavior, providing a rationale for the design of new systems with tailored properties.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Biochemistry & Molecular Biology
Marco Cappelletti, Mirko Leccese, Matteo Cococcioni, Davide M. Proserpio, Rocco Martinazzo
Summary: This paper revisits classical issues in multiply bonded systems between main groups elements, focusing on the structural distortions at multiple bonds and the role of orbital hybridization and electron correlation. The analysis is conducted using simple models for sigma- and pi-bonds, numerically exact solutions of Hubbard Hamiltonians and first principles investigations of an extended set of systems.
Article
Chemistry, Multidisciplinary
Qi Yin, Eugeny Alexandrov, Duan-Hui Si, Qian-Qian Huang, Zhi-Bin Fang, Yuan Zhang, An-An Zhang, Wei-Kang Qin, Yu-Lin Li, Tian-Fu Liu, Davide M. Proserpio
Summary: This study successfully prepared a series of metalloporphyrinic hydrogen-bonded organic frameworks (HOFs) with high surface area and excellent stability by introducing a transition metal which caused noticeable changes on noncovalent interaction, orbital overlap, and molecular geometry. These metalloporphyrinic HOFs were then used as photocatalysts for the photoreduction of CO2 to CO.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Thomas C. Nicholas, Eugeny Alexandrov, Vladislav A. Blatov, Alexander P. Shevchenko, Davide M. Proserpio, Andrew L. Goodwin, Volker L. Deringer
Summary: Researchers demonstrate how structural coarse-graining and embedding methods can be used to quantitatively understand the geometric diversity of MOF structures through an analysis of 1262 experimental structure data. They have created a new computational approach to visualize and quantify the distribution of similarities across the structural space of MOFs.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Haoze Wang, Xiaokun Pei, Davide M. Proserpio, Omar M. Yaghi
Summary: Metal-organic frameworks (MOFs) with absolute structures have wide applications, and the design of chiral MOFs requires the directionality of chiral linkers and chiral secondary building units. Topology plays a crucial role in the formation of non-centrosymmetric MOFs, and fine-tuning of synthetic conditions is important in achieving chiral MOFs.
ISRAEL JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Hai-Lun Xia, Kang Zhou, Liang Yu, Hao Wang, Xiao-Yuan Liu, Davide M. Proserpio, Jing Li
Summary: Metal-organic frameworks (MOFs) have strong potential for various applications due to their tunable structures. In this study, the topology evolution in Zr-MOFs directed by solvothermal conditions was systematically studied. Different solvents and acids were used, resulting in three Zr-MOFs with different topologies. The acidity of acids and the basicity of solvents strongly influenced the linker conformation in the resultant MOFs, leading to the topology evolution. This solvent- and acid-assisted topology evolution represents a general approach for achieving structural diversity.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Xiaoyu Wang, Davide M. Proserpio, Corey Oses, Cormac Toher, Stefano Curtarolo, Eva Zurek
Summary: A metallic, covalently bonded carbon allotrope is predicted via first principles calculations. It exhibits superior mechanical properties and conventional superconductivity. Its properties can be tuned by varying the carbon content and doping.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Qiang Wen, Maria Chiara di Gregorio, Linda J. W. Shimon, Iddo Pinkas, Naveen Malik, Anna Kossoy, Eugeny Alexandrov, Davide M. Proserpio, Michal Lahav, Milko E. van der Boom
Summary: This study demonstrates the formation of highly interpenetrated frameworks by assembling tetrahedral pyridine ligands and copper dichloride. The presence of very large adamantane-shaped cages in these frameworks makes them new entries in the collection of diamondoid-type metal-organic frameworks (MOFs). The degree of interpenetration in these networks is among the highest reported and increases with the size of the ligand. The voids in these frameworks take up to 63% of the unit cell volume, which is significantly higher than typical frameworks.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Charlotte Koschnick, Maxwell W. Terban, Ruggero Frison, Martin Etter, Felix A. Boehm, Davide M. Proserpio, Simon Krause, Robert E. Dinnebier, Stefano Canossa, Bettina V. Lotsch
Summary: This study reports the synthesis of three topologically different MOFs based on the same M6O4(OH)4 clusters (M = Zr or Hf) and methane-tetrakis(p-biphenyl-carboxylate) (MTBC) linkers. The variable coordination geometry of Zr-oxo clusters and the conformational flexibility of the linker contribute to the outstanding diversity of Zr-based MOFs. The structural disorder of the MOFs expands the range of achievable topologies.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Review
Chemistry, Multidisciplinary
Olaf Delgado-Friedrichs, Michael O'Keeffe, Davide M. Proserpio, Michael M. J. Treacy
Summary: This article provides a brief review of the theory of tilings of 3-periodic nets and related periodic surfaces. It describes tilings with transitivity [p q r s] indicating the vertex, edge, face, and tile transitivity. The article also discusses proper, natural, and minimal-transitivity tilings of nets and introduces the use of essential rings to find the minimal-transitivity tiling for a given net. The tiling theory is then applied to find different types of transitive tilings and their corresponding 3-periodic surfaces.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2023)
Article
Chemistry, Multidisciplinary
Borja Ortin-Rubio, Jaume Rostoll-Berenguer, Carlos Vila, Davide M. Proserpio, Vincent Guillerm, Judith Juanhuix, Inhar Imaz, Daniel Maspoch
Summary: In this study, a generalized net-clipping approach is proposed for predicting the topology of metal-organic frameworks (MOFs) constructed from less-symmetric ligands. The approach generates less-symmetric nets with less-connected linkers through the deconstruction of more-symmetric and more-connected linkers in edge-transitive nets. The researchers successfully applied this approach to different types of linkers, resulting in several new derived and clipped nets. The feasibility of using net-clipping to predict clipped nets is supported by literature examples and new experimental additions, demonstrating the significance of this method in the rational design of new reticular materials.
Article
Chemistry, Physical
P. Serafini, A. Milani, M. Tommasini, C. Castiglioni, D. M. Proserpio, C. E. Bottani, C. S. Casari
Summary: In this study, the Raman and IR spectra of 2D carbon crystals with different structures and topologies were investigated using periodic density-functional theory (DFT) calculations and symmetry analysis. The modulation of the Raman and IR active bands was discussed in relation to the interactions between sp and sp(2) domains. The results demonstrate the effectiveness of vibrational spectroscopy in characterizing new nanostructures and understanding the subtle interactions in 2D materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Adam R. Hill, Pablo Cubillas, James T. Gebbie-Rayet, Mollie Trueman, Nathan de Bruyn, Zulaikha al Harthi, Rachel J. S. Pooley, Martin P. Attfield, Vladislav A. Blatov, Davide M. Proserpio, Julian D. Gale, Duncan Akporiaye, Bjornar Arstad, Michael W. Anderson
Summary: CrystalGrower is a simulation tool that can model both crystal habits and nanoscale surface topography simultaneously, suitable for crystal growth simulation under variable supersaturation conditions. The tool is based on nanoscale coarse graining, faithfully reproducing the characteristics of crystals under low supersaturation or undersaturation conditions, and can simulate screw dislocations and internal point defects as well.
