Tekalign T. Debela*, and , Christopher H. Hendon*,
{"title":"Hydrogenic Defects in Ferromagnetic Cu3(HITP)2 (HITP ≡ 2,3,6,7,10,11-Hexaiminotriphenylene), a 2D Metal–Organic Framework","authors":"Tekalign T. Debela*, and , Christopher H. Hendon*, ","doi":"10.1021/acsmaterialslett.4c00923","DOIUrl":null,"url":null,"abstract":"<p >Like all conductive materials, electrically conductive metal–organic frameworks glean their properties from their defects. Owing to the synthesis conditions required to form the peak-performing triphenylene-based conductors, adatomic H atoms are likely the most prevalent defect and may occur in the charge state of −1, 0, and +1. However, some forms of these defects necessitate unpaired electrons, and the interplay between the ligand-centered unpaired electron and spin-polarized metals remains unknown. Here, we report the formation energies of hydrogenic defects in Cu<sub>3</sub>(HITP)<sub>2</sub> (HITP ≡ 2,3,6,7,10,11-hexaiminotriphenylene), the Cu<sup>2+</sup> analogue of Ni<sub>3</sub>(HITP)<sub>2</sub>, and show that they are comparable to the Ni<sup>2+</sup> system. d<sup>9</sup> Cu<sup>2+</sup> does not appreciably affect the electronic band properties of the defective framework.</p>","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":null,"pages":null},"PeriodicalIF":9.6000,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Materials Letters","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acsmaterialslett.4c00923","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Like all conductive materials, electrically conductive metal–organic frameworks glean their properties from their defects. Owing to the synthesis conditions required to form the peak-performing triphenylene-based conductors, adatomic H atoms are likely the most prevalent defect and may occur in the charge state of −1, 0, and +1. However, some forms of these defects necessitate unpaired electrons, and the interplay between the ligand-centered unpaired electron and spin-polarized metals remains unknown. Here, we report the formation energies of hydrogenic defects in Cu3(HITP)2 (HITP ≡ 2,3,6,7,10,11-hexaiminotriphenylene), the Cu2+ analogue of Ni3(HITP)2, and show that they are comparable to the Ni2+ system. d9 Cu2+ does not appreciably affect the electronic band properties of the defective framework.
期刊介绍:
ACS Materials Letters is a journal that publishes high-quality and urgent papers at the forefront of fundamental and applied research in the field of materials science. It aims to bridge the gap between materials and other disciplines such as chemistry, engineering, and biology. The journal encourages multidisciplinary and innovative research that addresses global challenges. Papers submitted to ACS Materials Letters should clearly demonstrate the need for rapid disclosure of key results. The journal is interested in various areas including the design, synthesis, characterization, and evaluation of emerging materials, understanding the relationships between structure, property, and performance, as well as developing materials for applications in energy, environment, biomedical, electronics, and catalysis. The journal has a 2-year impact factor of 11.4 and is dedicated to publishing transformative materials research with fast processing times. The editors and staff of ACS Materials Letters actively participate in major scientific conferences and engage closely with readers and authors. The journal also maintains an active presence on social media to provide authors with greater visibility.