title: Experimental and Computational Insight into the Chemical Bonding and Electronic Structure of Clathrate Compounds in the Sn-In-As-I System.
abstract: Inorganic clathrate materials are of great fundamental interest and potential practical use for application as thermoelectric materials in freon-free refrigerators, waste-heat converters, direct solar thermal energy converters, and many others. Experimental studies of their electronic structure and bonding have been, however, strongly restricted by (i) the crystal size and (ii) essential difficulties linked with the clean surface preparation. Overcoming these handicaps, we present for the first time a comprehensive picture of the electronic band structure and the chemical bonding for the Sn(24-x-δ)InxAs(22-y)I8 clathrates obtained by means of photoelectron spectroscopy and complementary quantum modeling.
authors.affiliation: Department of Chemistry, Lomonosov Moscow State University , Leninskie gory, 119991 Moscow, Russia.|Federal State Research and Design Institute of Rare Metal Industry "GIREDMET" , B. Tolmachevsky lane 5, 119017 Moscow, Russia.
authors.forename: Lada V
authors.initials: LV
authors.lastname: Yashina
authors.affiliation: Department of Chemistry, Lomonosov Moscow State University , Leninskie gory, 119991 Moscow, Russia.|Federal State Research and Design Institute of Rare Metal Industry "GIREDMET" , B. Tolmachevsky lane 5, 119017 Moscow, Russia.|Kurnakov Institute of General and Inorganic Chemistry RAS , Leninsky Av 31, 119991 Moscow, Russia.
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Volykhov
authors.affiliation: Department of Chemistry, Lomonosov Moscow State University , Leninskie gory, 119991 Moscow, Russia.|Federal State Research and Design Institute of Rare Metal Industry "GIREDMET" , B. Tolmachevsky lane 5, 119017 Moscow, Russia.
authors.forename: Vera S
authors.initials: VS
authors.lastname: Neudachina
authors.affiliation: Department of Chemistry, Lomonosov Moscow State University , Leninskie gory, 119991 Moscow, Russia.
authors.forename: Nadezhda V
authors.initials: NV
authors.lastname: Aleksandrova
authors.affiliation: Department of Chemistry, Lomonosov Moscow State University , Leninskie gory, 119991 Moscow, Russia.
authors.forename: Liudmila N
authors.initials: LN
authors.lastname: Reshetova
authors.affiliation: Department of Chemistry, Lomonosov Moscow State University , Leninskie gory, 119991 Moscow, Russia.
authors.forename: Marina E
authors.initials: ME
authors.lastname: Tamm
authors.affiliation: ALBA Synchrotron Light Source , Carretera BP 1413 Km. 3.3, 08290 Cerdanyola del Vallés, Barcelona, Spain.
authors.forename: Virginia
authors.initials: V
authors.lastname: Pérez-Dieste
authors.affiliation: ALBA Synchrotron Light Source , Carretera BP 1413 Km. 3.3, 08290 Cerdanyola del Vallés, Barcelona, Spain.
authors.forename: Carlos
authors.initials: C
authors.lastname: Escudero
authors.affiliation: Institute of Solid State Physics, Dresden University of Technology , Zellescher Weg 16, D-01062 Dresden, Germany.|St. Petersburg State University , Ulyanovskaya street 1, St. Petersburg 198504, Russia.
authors.forename: Denis V
authors.initials: DV
authors.lastname: Vyalikh
authors.affiliation: Department of Chemistry, Lomonosov Moscow State University , Leninskie gory, 119991 Moscow, Russia.
authors.forename: Andrei V
authors.initials: AV
authors.lastname: Shevelkov