Crystal Growth & Design最新文献

{"title":"Comparative Transmission Electron Microscopy Study of ZnO Nanowire Growth by a Vapor–Solid Method and by Thermal Oxidation during Joule Heating","authors":"Janghyun Jo*,&nbsp;Rafal E. Dunin-Borkowski,&nbsp;Javier Piqueras,&nbsp;Paloma Fernández Sánchez*,&nbsp;Ana Urbieta,&nbsp;Belén Sotillo and Wolfgang Jäger,&nbsp;","doi":"10.1021/acs.cgd.4c0101210.1021/acs.cgd.4c01012","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01012https://doi.org/10.1021/acs.cgd.4c01012","url":null,"abstract":"<p >The microstructure, morphology, and structural quality of ZnO nanowires grown by a vapor–solid (VS) mechanism and by oxidation during Joule heating of Zn wires by a current are compared using high-resolution transmission electron microscopy (TEM) and scanning TEM (STEM). Growth of the nanowires by Joule heating is a rapid process, with times of treatment in the range of seconds or minutes, whereas times for more conventional and widespread VS growth are normally in the range of hours at an elevated temperature. Nanowires grown by the two techniques are shown to have similar morphologies and to be single crystalline. The incorporation of Tb dopants into both kinds of nanowires was investigated by using energy-dispersive X-ray spectroscopy and electron energy-loss spectroscopy. In nanowires grown by the VS method, Tb was found to aggregate and form Tb oxide nanoparticles on parts of the nanowire surfaces. In nanowires grown by Joule heating, no segregation of the dopants was observed. These results contribute to the understanding and development of inexpensive Joule synthesis methods for nanowires of ZnO and other oxides.</p><p >Advanced (S)TEM measurements revealed that ZnO nanowires grown by conventional vapor−solid mechanism for several hours have single crystalline hexagonal structures with an [0001] growth direction. ZnO nanowires grown by Joule heating by an intense current flow within a few seconds or minutes also have comparable high-quality crystalline structures but with different growth directions and much lower aspect ratio.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 23","pages":"9925–9932 9925–9932"},"PeriodicalIF":3.2,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c01012","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Energetic Nitrated Azole Assemblies: Linear Alliance of Isomeric Furazan-1,2,4-triazole-pyrazole Combinations","authors":"Igor L. Dalinger,&nbsp;Tigran E. Khoranyan,&nbsp;Kyrill Yu. Suponitsky*,&nbsp;Nikita V. Muravyev and Aleksei B. Sheremetev*,&nbsp;","doi":"10.1021/acs.cgd.4c0123710.1021/acs.cgd.4c01237","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01237https://doi.org/10.1021/acs.cgd.4c01237","url":null,"abstract":"<p >While the effect of isomerism on the properties of energetic molecules has long been recognized, the use of this phenomenon to deliberately improve the performance of energetic materials has now been approached. Here, we report the development of effective protocols for the preparation of isomeric energetic compounds with a furazan-triazole-pyrazole framework, which differ in the binding points of these subunits and in the position of the nitro group. The two synthesized isomers readily form X-ray quality crystals of solvates with DMSO and water, but only one isomer was able to give unsolvated crystals. Significant differences in molecular geometry and noncovalent interactions due to the effect of the solvent incorporated into the crystal lattice are highlighted. The ambiguity of evaluating structure–property relationships for a single compound from the X-ray data of its solvate is demonstrated. The isomer synthesized for the first time, 3-(5-(5-(3,4-dinitro-1<i>H</i>-pyrazol-5-yl)-1<i>H</i>-1,2,4-triazol-3-yl)-4-nitrofurazan (<b>6</b>), is of greater interest because, unlike the other isomer, it is not hygroscopic and has a higher density. Isomer <b>6</b> has a shock sensitivity and detonation velocity similar to those of RDX, but it is more thermally stable and insensitive to friction.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 23","pages":"10021–10031 10021–10031"},"PeriodicalIF":3.2,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761332","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exclusive and Accelerated β-to-α Polymorphic Transition in Glycine Crystals Induced by Femtosecond Laser Pulses","authors":"Hozumi Takahashi*,&nbsp;Hiroshi Y. Yoshikawa and Teruki Sugiyama*,&nbsp;","doi":"10.1021/acs.cgd.4c0124210.1021/acs.cgd.4c01242","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01242https://doi.org/10.1021/acs.cgd.4c01242","url":null,"abstract":"<p >The precise control of polymorphic transitions is of paramount importance in materials science and pharmaceuticals. Here, we report the exclusive and accelerated β-to-α polymorphic transition in glycine crystals induced by tightly focused, high-repetition-rate femtosecond laser pulses. Laser irradiation triggers the transition at the etched area, likely due to molecular reorientation during local melting. Notably, the transition velocity under laser irradiation is several thousand times faster than that observed in spontaneous transitions. Furthermore, we observed that both laser fluence and the crystal’s microenvironment (e.g., dry vs wet) significantly influence the transition dynamics. This study not only provides insights into the mechanism of laser-induced polymorphic transitions but also offers a potential tool for precise polymorph control, which may find broad applications in various materials.</p><p >The exclusive β-to-α polymorphic transition in glycine crystals is achieved by focused high-repetition-rate femtosecond laser pulses. The transition, accelerated by laser irradiation, is thousands of times faster than spontaneous transitions.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 23","pages":"10032–10037 10032–10037"},"PeriodicalIF":3.2,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c01242","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761232","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Isomorphous Cobalt Coordination Frameworks: Enhancing Electrocatalytic Oxygen Evolution Reaction through Coordinated Solvent Variations","authors":"Anjana Chanthapally*,&nbsp;Anagha Yatheendran and N. Sandhyarani,&nbsp;","doi":"10.1021/acs.cgd.4c0089010.1021/acs.cgd.4c00890","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00890https://doi.org/10.1021/acs.cgd.4c00890","url":null,"abstract":"<p >Oxygen evolution reaction (OER) is a key electrochemical redox reaction involved in metal–air batteries and water-splitting devices. Reducing the energy barrier of these reactions accentuates the necessity in designing competent electrocatalysts. There is an urgent demand for affordable and durable catalysts utilizing non-noble metals, specifically Ni, Co, and Fe, for the OER. In this context, three following cobalt(II) coordination frameworks based on a pyridyl carboxylic acid ligand were synthesized: [Co₃(μ₃-OH)(PCA)₄(DMF)₂(H₂O)](NO₃)·DMF·3H₂O (<b>1</b>), [Co₃(μ₃-OH)(PCA)₄(EtOH)₃](NO₃)·3EtOH·3H₂O (<b>2</b>), and [Co₃(μ₃-OH)(PCA)₄(DMA)₂(H₂O)] (ClO₄)·DMA·H₂O) (<b>3</b>) using a solvothermal method. The single-crystal diffraction studies confirm the similarity in the three-center cobalt secondary building unit (SBU) and the final 3D topology. These frameworks are investigated as potential catalysts for the OER under alkaline (1 M KOH) conditions. Compound <b>1</b> shows extraordinary OER activity demonstrating an overpotential value of 0.37 V at 10 mA cm^–2 and a Tafel slope of 78.9 mV. The alternation in the coordination sphere resulting from the difference in coordinated solvent emerges as an intriguing reason contributing to the exceptional activity of a coordination network. The effective electronic modulation within the cobalt trinuclear center induced by the changes in the coordination sphere has lowered the free energy barrier for the desorption of the oxygen produced. This work emphasizes the significant influence and effect of the coordination environment in catalytic activity, serving as a template for designing advanced electrocatalysts that are free from noble metals.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 23","pages":"9886–9895 9886–9895"},"PeriodicalIF":3.2,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761200","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Coordinatively Unsaturated Structurally Diverse Homophthalate-Based Cobalt(II) Coordination Polymers for Efficient Multicomponent Catalysis","authors":"Subham Sahoo,&nbsp;Rajesh Patra and Debajit Sarma*,&nbsp;","doi":"10.1021/acs.cgd.4c0136810.1021/acs.cgd.4c01368","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01368https://doi.org/10.1021/acs.cgd.4c01368","url":null,"abstract":"<p >Coordination polymers (CPs) have emerged as pioneering compounds due to their diverse structural features and tunable properties. Numerous structural advantages, along with thermal and chemical stability, make CPs promising materials for various applications, preferably in catalysis. Herein, four CPs [Co(4-ABPT)(HPA)(H₂O)], SSICG-8; [Co(4-ABPT)(HPA)(H₂O)]·4H₂O, SSICG-9; [Co(BPY)(HPA)(H₂O)(CH₃OH)], SSICG-10; and [Co(4-ABPT) (HHPA)₂]·H₂O, SSICG-16 (SSICG stands for solid-state and inorganic chemistry group, 4-ABPT = 3,5-di(pyridine-4-yl)-4<i>H</i>-1,2,4-triazol-4-amine, H₂HPA = homophthalic acid, and BPY = 4,4′-bipyridine) have been synthesized via the hydrothermal synthetic methodology. SSICG-8 showcases a 4,4-net topology with a Schläfli symbol of 4⁴.6², while SSICG-10 displays a 3,3-net topology. Herein, we have tuned the catalytic performance by tuning the Lewis acidic open metal sites (OMSs), Lewis basic sites, and porosity of the compounds. Activated SSICG-8 and SSICG-9 have Lewis acidic open metal sites (OMSs) and basic free amine and pyridyl groups. The presence of Lewis acidic high-density OMSs, free basic amine groups, and porosity makes SSICG-9 an efficient catalyst, whereas SSICG-8 lacks porosity, SSICG-10 lacks basic sites, and SSICG-16 lacks OMSs. These structural features were clearly visible in the observed catalytic efficiency order of SSICG-16 &lt; SSICG-10 &lt; SSICG-8 &lt; SSICG-9. The most efficient catalyst, SSICG-9, was employed to synthesize Nemadipine B (1,4-dihydropyridine-based drug) with a 95% yield at 60 °C, using only 1.5 mol % within 4 h in ethanol. This study presents a systematic strategy for synthesizing coordination polymers and showcasing their efficacy in catalysis under mild and environmentally friendly conditions.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 23","pages":"10054–10064 10054–10064"},"PeriodicalIF":3.2,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761199","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unleashing Ultrahigh Detonation Performance with Oxalyldihydrazinium Dication-Based Energetic Salts","authors":"Alexandros A. Kitos,&nbsp;Darren Herweyer,&nbsp;Niki Mavragani,&nbsp;Stéphanie Delisle,&nbsp;Benoit Jolicoeur,&nbsp;Muralee Murugesu* and Jaclyn L. Brusso*,&nbsp;","doi":"10.1021/acs.cgd.4c0084310.1021/acs.cgd.4c00843","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00843https://doi.org/10.1021/acs.cgd.4c00843","url":null,"abstract":"<p >A new series of high energy density materials were synthesized by combining the oxalyldihydrazinium (H₂ODH²⁺) dication with 5,5′-tetranitro-2,2′-bi-1<i>H</i>-imidazolate (TNBI^2–), 5,5′-diamino-4,4′-dinitramino-3,3′-bi-1,2,4-triazolate (ANAT^2–) and bis[3-(5-nitroimino-1,2,4-triazolate)] (BNT^2–) dianions. These materials were fully characterized by nuclear magnetic resonance (¹H and ¹³C) and infrared spectroscopy, gas pycnometry, thermogravimetric analysis and differential scanning calorimetry. In addition, the crystal structures of the energetic salts <b>[H</b>_<b>2</b><b>ODH][TNBI]</b> and <b>[H</b>_<b>2</b><b>ODH][ANAT]</b> were determined by single-crystal X-ray diffraction. Thermal analysis revealed decomposition temperatures of 183 °C for <b>[H</b>_<b>2</b><b>ODH][ANAT]</b>, 200 °C for <b>[H</b>_<b>2</b><b>ODH][TNBI]</b> and 209 °C for <b>[H</b>_<b>2</b><b>ODH][BNT]</b>, while the densities of these salts were determined to be 1.82, 1.91, and 1.94 g cm^–3, respectively. The structural features of these new energetic salts revealed π-stacking and hydrogen-bonding interactions, which contribute to the close packing and associated high densities. All salts exhibited high detonation properties (detonation pressure: 39.2–43.7 GPa; detonation velocity: 9246–9783 m s^–1), which are superior or similar to those of benchmark explosives such as 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX).</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 23","pages":"9877–9885 9877–9885"},"PeriodicalIF":3.2,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular Aggregations in Crystals of Butene Isomers Determined at High Pressure","authors":"Natalia Sacharczuk,&nbsp;Anna Olejniczak,&nbsp;Maciej Bujak and Marcin Podsiadło*,&nbsp;","doi":"10.1021/acs.cgd.4c0098310.1021/acs.cgd.4c00983","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00983https://doi.org/10.1021/acs.cgd.4c00983","url":null,"abstract":"<p >The crystal structures of all four ambient-condition gaseous butene isomers have been determined, for the first time, by high-pressure single-crystal X-ray diffraction. 1-Butene (but-1-ene, <b>B</b>), cis-2-butene ((2<i>Z</i>)-but-2-ene, <b>CB</b>), trans-2-butene ((2<i>E</i>)-but-2-ene, <b>TB</b>), and isobutene (2-methylprop-1-ene, <b>IB</b>) at high pressure and room temperature froze at 3.65, 1.55, 0.50, and 1.40 GPa, respectively. <b>B</b>, <b>CB</b>, <b>TB</b>, and <b>IB</b> crystallize in the centrosymmetric space groups of <i>Pnma</i>, <i>C</i>2/<i>c</i>, <i>P</i>2₁/<i>c</i>, and <i>P</i>6₃/<i>m</i>, respectively. All of these crystals remain stable within the investigated pressure range. The physical properties of the studied butene isomers have been correlated with their molecular structures, interatomic distances, and molecular packing.</p><p >The crystal structures of all four butene isomers have been determined by high-pressure single-crystal X-ray diffraction. The physicalproperties of the investigated C₄H₈ isomers have been correlated with their molecular structures, interatomic distances, and molecularpacking.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 23","pages":"9909–9913 9909–9913"},"PeriodicalIF":3.2,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c00983","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Twin-Free Growth of Ultrathin Bi2Te3 Films on CaF2(111)/Si(111)","authors":"Shinichiro Hatta*,&nbsp;Shimpei Higaki,&nbsp;Hiroshi Okuyama and Tetsuya Aruga*,&nbsp;","doi":"10.1021/acs.cgd.4c0125810.1021/acs.cgd.4c01258","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01258https://doi.org/10.1021/acs.cgd.4c01258","url":null,"abstract":"<p >The CaF₂(111) surface has no dangling bond, which allows it to be used as a substrate for the van der Waals epitaxy of layered materials. In addition, a CaF₂(111) thin film can serve as a crystalline insulating buffer on Si(111) due to good lattice matching. We investigated the heteroepitaxy of topological insulator Bi₂Te₃ on a CaF₂(111) thin film by low-energy electron diffraction (LEED), angle-resolved photoelectron spectroscopy, and conductivity measurements. Well-ordered Bi₂Te₃(111) films were obtained by molecular beam epitaxy on the substrate at 370 K. As the thickness increased above one quintuple layer (QL), the lateral domain size rapidly increased, and one domain became dominant. The twin-free structure of the 5 QL film was confirmed by the dynamical LEED calculation. The films with thickness above 2 QL exhibited metallic conduction through the surface band and the bulk-like conduction band. The observed rapid increase in conductivity at 4–5 QL is attributed to the thickness limit of the topological surface state.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 23","pages":"10038–10045 10038–10045"},"PeriodicalIF":3.2,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DTT-DDQ Mixed-Stack Organic Charge-Transfer Crystals with Near-Infrared Absorption","authors":"Madeline J. Friday,&nbsp;Emma M. Kelley,&nbsp;Alyssa Perez,&nbsp;Dean H. Johnston and Catherine M. Mauck*,&nbsp;","doi":"10.1021/acs.cgd.4c0115610.1021/acs.cgd.4c01156","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01156https://doi.org/10.1021/acs.cgd.4c01156","url":null,"abstract":"<p >Dithieno[3,2-<i>b</i>:2′,3′-<i>d</i>]thiophene (DTT) is a common molecular motif in organic electronics. We find that it forms a 1:1 charge-transfer complex (CTC) with the electron acceptor 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ). The 1:1 complex has an alternating donor/acceptor mixed-stack structure, and an intense near-infrared absorption band. Vibrational spectroscopy and electronic structure calculations are used to further understand the partial ionization induced by the DTT/DDQ complex.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 23","pages":"9984–9993 9984–9993"},"PeriodicalIF":3.2,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761060","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tetranuclear Organotin Sulfide Cage [(RSnIV)4(μ-S)6] as an Anode Material for a Lithium-Ion Battery (LIB)","authors":"Nisha Kamboj,&nbsp;Ankit Dev Singh,&nbsp;Moumita Majumder,&nbsp;Srijan Sengupta* and Ramesh K. Metre*,&nbsp;","doi":"10.1021/acs.cgd.4c0073510.1021/acs.cgd.4c00735","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00735https://doi.org/10.1021/acs.cgd.4c00735","url":null,"abstract":"<p >The reversible redox behavior of electroactive organic groups in organometallic compounds makes them a potential candidate for preparing electrode materials for the emerging generation of high-performance lithium-ion battery (LIB) applications. Meanwhile, due to their nontoxic nature and cost-effective manufacturing, the huge potential of various tin–sulfur-based materials has been explored for LIB applications. On account of the superior advantage of organic- and Sn–S-based electrodes, a tetranuclear organotin sulfide cage, [(RSn^IV)₄(μ-S)₆], <b>2</b>, was designed from a newly synthesized monoorgano tin precursor RSnCl₃, <b>1</b>, where R = (2,4-dimethylpentylidene)hydrazinylpyridine. The molecular structures of these compounds are characterized by single-crystal X-ray diffraction (SCXRD) and various other spectroscopic techniques. In this work, compound <b>2</b> was exclusively examined as an anode material for LIBs. The designed electrode has shown interesting rate-dependent specific capacities. A specific discharge capacity of 135.6 mAh g^–1 was observed at a current density of 75 mA g^–1 with 75% capacity retention after 100 cycles. Two different types of rate-dependent lithiation mechanisms have been identified. It was found that at a higher rate (0.4 C), the molecule can accommodate 8 Li⁺ ions showing a specific capacity of 126 mAh g^–1, whereas at a slower rate (C/30), the molecule can accommodate 16 Li⁺ ions delivering a specific capacity of 232 mAh g^–1.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 23","pages":"9857–9866 9857–9866"},"PeriodicalIF":3.2,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761075","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}