caa a22 4500 463223764 CHVBK 20180405153220.0 cr unu---uuuuu 170326e20071001xx s 000 0 eng 10.1007/s10853-007-1800-x doi (NATIONALLICENCE)springer-10.1007/s10853-007-1800-x Electronic properties of AlVO4 for gas sensor applications [Elektronische Daten] [Salvador Palomares-Sánchez, Yuri Chumakov, Selina Ponce-Castañeda, Bernard Watts, Fabrizio Leccabue, Gabrielle Bocelli] The binary oxide AlVO4 is being proposed as a new gas sensor material. An X-ray investigation, IR spectrum analysis, resistivity and a calculation of the electronic structure of this compound have been carried out in order to determine its structural, absorptive and sensor properties. The fragment [Al3V3O23]18− is the chain chosen to study the electronic properties of AlVO4 in the framework of the frontier orbital theory and the interaction between molecules has been described by the Molecular Electrostatic Potential (MEP). The vibration analysis and the simulated infrared spectrum (IR) were calculated for the unit [Al3V3O23]18− and a comparative analysis with the experimental spectrum of AlVO4 is also presented. Springer Science+Business Media, LLC, 2007 Palomares-Sánchez Salvador Facultad de Ciencias, UASLP, Alvaro Obregón 64, 78000, San Luis Potosi, SLP, Mexico aut Chumakov Yuri Institute of the Applied Physics, Academy of Sciences of Moldova, Academy Str. 5, 2028, Kishinev, Moldova aut Ponce-Castañeda Selina Universidad Politécnica de San Luis Potosí, Iturbide 140, 78000, San Luis Potosi, SLP, Mexico aut Watts Bernard IMEM/CNR, Area delle Scienze 37/a, 43010, Loc. Fontanini (Parma), Italy aut Leccabue Fabrizio IMEM/CNR, Area delle Scienze 37/a, 43010, Loc. Fontanini (Parma), Italy aut Bocelli Gabrielle IMEM/CNR, Area delle Scienze 37/a, 43010, Loc. Fontanini (Parma), Italy aut Journal of Materials Science Springer US; http://www.springer-ny.com 42/20(2007-10-01), 8690-8694 0022-2461 42:20<8690 2007 42 10853 https://doi.org/10.1007/s10853-007-1800-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10853-007-1800-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Palomares-Sánchez Salvador Facultad de Ciencias, UASLP, Alvaro Obregón 64, 78000, San Luis Potosi, SLP, Mexico aut NATIONALLICENCE 700 1- Chumakov Yuri Institute of the Applied Physics, Academy of Sciences of Moldova, Academy Str. 5, 2028, Kishinev, Moldova aut NATIONALLICENCE 700 1- Ponce-Castañeda Selina Universidad Politécnica de San Luis Potosí, Iturbide 140, 78000, San Luis Potosi, SLP, Mexico aut NATIONALLICENCE 700 1- Watts Bernard IMEM/CNR, Area delle Scienze 37/a, 43010, Loc. Fontanini (Parma), Italy aut NATIONALLICENCE 700 1- Leccabue Fabrizio IMEM/CNR, Area delle Scienze 37/a, 43010, Loc. Fontanini (Parma), Italy aut NATIONALLICENCE 700 1- Bocelli Gabrielle IMEM/CNR, Area delle Scienze 37/a, 43010, Loc. Fontanini (Parma), Italy aut NATIONALLICENCE 773 0- Journal of Materials Science Springer US; http://www.springer-ny.com 42/20(2007-10-01), 8690-8694 0022-2461 42:20<8690 2007 42 10853 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer