Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy method (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy method (Articolo in rivista) (literal)

Anno

• 2015-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1016/j.comptc.2014.09.014 (literal)

Alternative label

• Bindzus, Niels, Cargnoni, Fausto, Gatti, Carlo, Richter, Bo, Jensen, Torben R., Takata, Masaki Iversen, Bo B. (2015)
  Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy method
  in Computational and theoretical chemistry (Print); Elsevier, Amsterdam (Paesi Bassi)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Bindzus, Niels, Cargnoni, Fausto, Gatti, Carlo, Richter, Bo, Jensen, Torben R., Takata, Masaki Iversen, Bo B. (literal)

Pagina inizio

• 245 (literal)

Pagina fine

• 253 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 1053 (literal)

Rivista

• Computational and theoretical chemistry (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 9 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• a) Center for Materials Crystallography, Department of Chemistry and iNANO, Aarhus University, Langelandsgade 140, Aarhus C 8000, Denmark b) CNR-ISTM Istituto di Scienze e Tecnologie Molecolari, Via Golgi 19, 20133 Milano, Italy c) Japan Synchrotron Radiation Research Institute, I-I-I, Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198, Japan (literal)

Titolo

• Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy method (literal)

Abstract

• The combined power of the maximum entropy method (MEM) and synchrotron powder X-ray diffraction (SPXRD) is exerted to accurately reconstruct the electron density distribution (EDD) of the hydrogen storage material, KBH4. Its crystal structure features thermally activated disorder among the BH 4 - moieties, and weak secondary bonding effects occupy a key role in determining the energetic barrier for this dynamical effect. The MEM reconstruction is meticulously optimised and inspected for errors, in what may be envisaged as a general manual for this kind of studies. The successful outcome constitutes an experimental EDD of cutting-edge quality, from which atomic charges and the complete bonding network are mapped by topological descriptors. Remarkably, the chemical insights even extend to the delicate interplay of closed-shell bonding in excellent correspondence with ab initio and two-channel MEM calculations. For the current class of functional materials, access to such subtle electronic features is essential for the fundamental understanding of hydrogen desorption pathways. (literal)

Editore

• Elsevier (Editore)

Prodotto di

• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)
• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)

Autore CNR

• FAUSTO CARGNONI (Persona)
• CARLO EDOARDO GATTI (Persona)

Insieme di parole chiave

• Keywords of "Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy method" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• CARLO EDOARDO GATTI (Persona)
• FAUSTO CARGNONI (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Computational and theoretical chemistry (Rivista)

Editore di

• Elsevier (Editore)

Insieme di parole chiave di

• Keywords of "Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy method" (Insieme di parole chiave)