Surface modification of anatase nanoparticles with fused ring catecholate type ligands: a combined DFT and experimental study of optical properties
Nema prikaza
Autori
Savić, Tatjana D.Janković, Ivana A.
Šaponjić, Zoran
Čomor, Mirjana
Veljkovic, Dusan Z.
Zarić, Snežana D.
Nedeljković, Jovan
Članak u časopisu
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
Surface modification of nanocrystalline TiO2 particles (45 angstrom) with catecholate-type ligands consisting of an extended aromatic ring system, i.e., 2,3-dihydroxynaphthalene and anthrarobin, was found to alter the optical properties of the nanoparticles in a similar way to modification with catechol. The formation of inner-sphere charge-transfer (CT) complexes results in a red shift of the semiconductor absorption compared to unmodified nanocrystallites and the reduction of the band gap upon the increase of the electron delocalization on the inclusion of additional rings. The binding structures were investigated by FTIR spectroscopy. The investigated ligands have the optimal geometry for binding to surface Ti atoms, resulting in ring coordination complexes of catecholate type (binuclear bidentate binding-bridging) thus restoring the six-coordinated octahedral geometry of surface Ti atoms. From the Benesi-Hildebrand plot, stability constants in methanol/water = 90/10 solutions at pH... 2 of the order 10(3) M-1 have been determined. Quantum chemical calculations on model systems using density functional theory (DFT) were performed to obtain vibrational frequencies of charge transfer complexes, and the calculated values were compared with the experimental data.
Izvor:
Nanoscale, 2012, 4, 5, 1612-1619Finansiranje / projekti:
- Materijali redukovane dimenzionalnosti za efikasnu apsorpciju svetlosti i konverziju energije (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45020)
- Uticaj veličine, oblika i strukture nanočestica na njihova svojstva i svojstva nanokompozita (RS-MESTD-Basic Research (BR or ON)-172056)
Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Savić, Tatjana D. AU - Janković, Ivana A. AU - Šaponjić, Zoran AU - Čomor, Mirjana AU - Veljkovic, Dusan Z. AU - Zarić, Snežana D. AU - Nedeljković, Jovan PY - 2012 UR - https://vinar.vin.bg.ac.rs/handle/123456789/4698 AB - Surface modification of nanocrystalline TiO2 particles (45 angstrom) with catecholate-type ligands consisting of an extended aromatic ring system, i.e., 2,3-dihydroxynaphthalene and anthrarobin, was found to alter the optical properties of the nanoparticles in a similar way to modification with catechol. The formation of inner-sphere charge-transfer (CT) complexes results in a red shift of the semiconductor absorption compared to unmodified nanocrystallites and the reduction of the band gap upon the increase of the electron delocalization on the inclusion of additional rings. The binding structures were investigated by FTIR spectroscopy. The investigated ligands have the optimal geometry for binding to surface Ti atoms, resulting in ring coordination complexes of catecholate type (binuclear bidentate binding-bridging) thus restoring the six-coordinated octahedral geometry of surface Ti atoms. From the Benesi-Hildebrand plot, stability constants in methanol/water = 90/10 solutions at pH 2 of the order 10(3) M-1 have been determined. Quantum chemical calculations on model systems using density functional theory (DFT) were performed to obtain vibrational frequencies of charge transfer complexes, and the calculated values were compared with the experimental data. T2 - Nanoscale T1 - Surface modification of anatase nanoparticles with fused ring catecholate type ligands: a combined DFT and experimental study of optical properties VL - 4 IS - 5 SP - 1612 EP - 1619 DO - 10.1039/c2nr11501h ER -
@article{ author = "Savić, Tatjana D. and Janković, Ivana A. and Šaponjić, Zoran and Čomor, Mirjana and Veljkovic, Dusan Z. and Zarić, Snežana D. and Nedeljković, Jovan", year = "2012", abstract = "Surface modification of nanocrystalline TiO2 particles (45 angstrom) with catecholate-type ligands consisting of an extended aromatic ring system, i.e., 2,3-dihydroxynaphthalene and anthrarobin, was found to alter the optical properties of the nanoparticles in a similar way to modification with catechol. The formation of inner-sphere charge-transfer (CT) complexes results in a red shift of the semiconductor absorption compared to unmodified nanocrystallites and the reduction of the band gap upon the increase of the electron delocalization on the inclusion of additional rings. The binding structures were investigated by FTIR spectroscopy. The investigated ligands have the optimal geometry for binding to surface Ti atoms, resulting in ring coordination complexes of catecholate type (binuclear bidentate binding-bridging) thus restoring the six-coordinated octahedral geometry of surface Ti atoms. From the Benesi-Hildebrand plot, stability constants in methanol/water = 90/10 solutions at pH 2 of the order 10(3) M-1 have been determined. Quantum chemical calculations on model systems using density functional theory (DFT) were performed to obtain vibrational frequencies of charge transfer complexes, and the calculated values were compared with the experimental data.", journal = "Nanoscale", title = "Surface modification of anatase nanoparticles with fused ring catecholate type ligands: a combined DFT and experimental study of optical properties", volume = "4", number = "5", pages = "1612-1619", doi = "10.1039/c2nr11501h" }
Savić, T. D., Janković, I. A., Šaponjić, Z., Čomor, M., Veljkovic, D. Z., Zarić, S. D.,& Nedeljković, J.. (2012). Surface modification of anatase nanoparticles with fused ring catecholate type ligands: a combined DFT and experimental study of optical properties. in Nanoscale, 4(5), 1612-1619. https://doi.org/10.1039/c2nr11501h
Savić TD, Janković IA, Šaponjić Z, Čomor M, Veljkovic DZ, Zarić SD, Nedeljković J. Surface modification of anatase nanoparticles with fused ring catecholate type ligands: a combined DFT and experimental study of optical properties. in Nanoscale. 2012;4(5):1612-1619. doi:10.1039/c2nr11501h .
Savić, Tatjana D., Janković, Ivana A., Šaponjić, Zoran, Čomor, Mirjana, Veljkovic, Dusan Z., Zarić, Snežana D., Nedeljković, Jovan, "Surface modification of anatase nanoparticles with fused ring catecholate type ligands: a combined DFT and experimental study of optical properties" in Nanoscale, 4, no. 5 (2012):1612-1619, https://doi.org/10.1039/c2nr11501h . .