Linked Life Data

20648368

Source:http://linkedlifedata.com/resource/pubmed/id/20648368

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
1
pubmed:dateCreated
2010-7-21
pubmed:abstractText
TiO(2) nanotubes constructed from a lepidocrocite-like TiO(2) layer were investigated with ab initio methods employing the periodic CRYSTAL code. The dependence of strain energies, structural and electronic properties on the tube diameter was investigated in the 18-57 A range. Nanotubes constructed by a (0,n) rollup proved to be the most stable at all diameters. All three types of rollup undergo significant reconstruction at diameters <25 A. All investigated structures possess a high ( approximately 5.4 eV) band gap compared to bulk TiO(2) phases (3.96 and 4.63 eV for rutile and anatase calculated with the same functional and basis set).
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jan
pubmed:issn
2040-3372
pubmed:author
pubmed:issnType
Electronic
pubmed:volume
2
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
81-9
pubmed:dateRevised
2011-6-22
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
Ab initio modeling of TiO2 nanotubes.
pubmed:affiliation
Dipartimento di Chimica IFM, Università di Torino, Nanostructured Interfaces and Surfaces-Centre of Excellence, Via P. Giuria 7, Turin, Italy.
pubmed:publicationType
Journal Article