liu.seSearch for publications in DiVA
Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Towards Biocompatibility of RE2O3 Nanocrystals − Water and Organic Molecules Chemisorbed on Gd2O3 and Y2O3 Nanocrystals Studied by Quantum-Chemical Computations
Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska högskolan.ORCID-id: 0000-0002-7171-5383
Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska högskolan.ORCID-id: 0000-0002-5341-2637
2006 (engelsk)Inngår i: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 6, nr 9, s. 2004-2008Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Nanocrystals of Gd2O3/Y2O3 and their interaction with water, formic acid, diethylene glycol (DEG), and tetramethoxy silane (TMOS) have been studied by quantum-chemical calculations at the B3LYP level using solvent-coated clusters of gadolinia and yttria. Adsorption energies, surface geometries, electronic structures, and excitation spectra were calculated. The results concerning adsorption strengths and superparamagnetic high-spin states can provide insight into the design of molecular-capped RE2O3 nanocrystals to be used in vivo.

sted, utgiver, år, opplag, sider
2006. Vol. 6, nr 9, s. 2004-2008
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-36184DOI: 10.1021/nl061185wISI: 000240465100030Lokal ID: 30419OAI: oai:DiVA.org:liu-36184DiVA, id: diva2:257032
Tilgjengelig fra: 2009-10-10 Laget: 2009-10-10 Sist oppdatert: 2017-12-13
Inngår i avhandling
1. Experimental and quantum-chemical studies of the surface interactions between organic molecules and nanocrystals of (a) RE2O3 (RE = Y or Gd); and (b) TiOb2
Åpne denne publikasjonen i ny fane eller vindu >>Experimental and quantum-chemical studies of the surface interactions between organic molecules and nanocrystals of (a) RE2O3 (RE = Y or Gd); and (b) TiOb2
2005 (engelsk)Licentiatavhandling, med artikler (Annet vitenskapelig)
Abstract [en]

The increasing interest for using nanocrystals in bio-medical and optical applications has highlighted the need of molecular functionalisation of nanocrystals. Knowledge of how to attach molecules to the nanocrystal surface is a key factor. This thesis focuses on the surface interactions between nanocrystals of (a) RE2O3 (RE = Y or Gd); and (b) TiO2 and organic molecules, which have been studied experimentally and by quantum-chemical calculations with the intent to elucidate the chemisorption characteristics such as adsorption geometries and energies.

(a) RE2O3 nanocrystal synthesis was performed by a colloidal method based on polyols and by a rapid combustion method. The products were experimentally characterized by X-ray powder diffraction (XRD), transmission electron microscopy (TEM), infrared spectroscopy (IR), Raman, and X-ray photoelectron spectroscopy (XPS). By quantum chemical calculations the chemisorption of formic acid, DEG, water and TMOS at the surface of RE12O18 clusters was studied. From comparison between calculated and experimental vibrational spectra, the binding mode for formic acid on RE2O3 was inferred to be of bridge or bidentate type. XPS and IR showed that DEG chemisorbs on the particle surface and experimental IR spectra of DEG chemisorbed on RE2O3 were consistent with an adsorption mode where the hydroxyl groups are deprotonated according to the quantum-chemical computations.

(b) Synthesis of single-phase rutile TiO2 nanocrystals was done by a sol-gel method and the nanocrystals was subsequently functionalized by organic acids and glycine. Quantum-chemical studies indicate that formic- and acetic acid adsorbs in a bridge or monodentate binding mode, while glycine is suggested to adsorb as a zwitterion with bridge bonded carboxylic group and a hydrogen bonded amino group. However, spectroscopic data showed that the amino acid, unlike the other acids did not adsorb on TiO2 under the given experimental conditions.

sted, utgiver, år, opplag, sider
Linköping: Linköpings universitet, 2005. s. 67
Serie
Linköping Studies in Science and Technology. Thesis, ISSN 0280-7971 ; 1198
HSV kategori
Identifikatorer
urn:nbn:se:liu:diva-29720 (URN)LiU-TEK-LIC-2005:53 (Lokal ID)91-85457-33-7 (ISBN)LiU-TEK-LIC-2005:53 (Arkivnummer)LiU-TEK-LIC-2005:53 (OAI)
Presentation
(engelsk)
Opponent
Veileder
Tilgjengelig fra: 2009-10-09 Laget: 2009-10-09 Sist oppdatert: 2015-03-11bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekst

Personposter BETA

Pedersen, HenrikOjamäe, Lars

Søk i DiVA

Av forfatter/redaktør
Pedersen, HenrikOjamäe, Lars
Av organisasjonen
I samme tidsskrift
Nano letters (Print)

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 123 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf