Tricopper Melaminate, a Metal–Organic Framework Containing Dehydrogenated Melamine and Cu–Cu Bonding

Autor:	Elaheh Bayat, Carl P. Romao, Hans-Jürgen Meyer, Paula Kallenbach, Markus Ströbele
Rok vydání:	2021
Předmět:	Band gap business.industry Electron localization function Ion Inorganic Chemistry chemistry.chemical_compound Crystallography Semiconductor chemistry Dehydrogenation Density functional theory Physical and Theoretical Chemistry Melamine Electronic band structure business
Zdroj:	Inorganic Chemistry. 60:16303-16307
ISSN:	1520-510X 0020-1669
DOI:	10.1021/acs.inorgchem.1c02145
Popis:	Crystals of Cu3(C3N6H3) are formed by a solid-state reaction of CuCl with melamine to form a layered framework structure with open pores running along the hexagonal axis direction of the P6/mcc structure. The compound contains the hitherto unknown (C3N6H3)3- ion, assigned as melaminate. Bonding interactions within and between Cu-Cu dumbbells, which connect melaminate ions into layers, are analyzed by density functional theory calculations of the electron localization function and directional Young's modulus. Band structure calculations reveal the material to be a semiconductor with a band gap on the order of 2 eV.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bcfc294d34f8bba692ed2be74b55dd1f https://doi.org/10.1021/acs.inorgchem.1c02145 Zobrazit plný text záznamu