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Cover Image, Volume 113, Issue 24
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24570
Subject(s) - brookite , cover (algebra) , anatase , internet portal , stoichiometry , cluster (spacecraft) , rutile , computer science , titanium dioxide , materials science , physics , nanotechnology , chemistry , world wide web , photocatalysis , the internet , mechanical engineering , biochemistry , organic chemistry , engineering , metallurgy , programming language , catalysis
Nanostructured TiO 2 is an important material for photoelectrochemical and photocatalytic applications that include dye‐sensitized solar cells and water splitting. First principles calculations, using DFT and time‐dependent‐DFT methods, are carried out by Marta Gałyńska and Petter Persson on page 2611 on a series of stoichiometric model nanoparticle clusters with sizes up to (TiO 2 ) 125 , and comprising models for all three low‐energy forms of titanium dioxide: anatase, rutile, and brookite. Detailed computational information about the size‐dependence of cluster stabilities as well as structural and electronic properties provides evidence of emerging bulk properties and polymorphism in the investigated size‐regime.