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Cover Image, Volume 119, Issue 5
Publication year - 2019
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.25901
Subject(s) - anatase , cover (algebra) , range (aeronautics) , borane , oxygen , citation , nanotechnology , physics , computer science , chemistry , materials science , photocatalysis , library science , catalysis , quantum mechanics , engineering , mechanical engineering , organic chemistry , composite material
Semiempirical method PM6 allows the study of large number of symmetry and structurally different oxygen vacancies in decahedral anatase nanoparticles. The computed range of energy of formation of oxygen vacancies of +1.94 to +4.48 eV agrees well with the range of values predicted by Density Functional Theory. The most stable vacancies are investigated by Alexander V. Vorontsov and Panagiotis G. Smirniotis in article e25806. This work aids the design of novel anatase nanoparticles containing oxygen vacancies with potential applications in photocatalysis, catalysis, sensors, batteries and solar cells. (DOI: 10.1002/qua.25806 )