M
Michael Nolan
Researcher at Tyndall National Institute
Publications - 188
Citations - 7725
Michael Nolan is an academic researcher from Tyndall National Institute. The author has contributed to research in topics: Density functional theory & Adsorption. The author has an hindex of 42, co-authored 176 publications receiving 6475 citations. Previous affiliations of Michael Nolan include Trinity College, Dublin & University College Cork.
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The electronic structure of oxygen vacancy defects at the low index surfaces of ceria
TL;DR: In this paper, the geometry and electronic structure of reduced ceria surfaces with oxygen vacancies were examined using first principles density functional theory (DFT), with the inclusion of on site electronic correlations, and it was shown that the (1, 1, 0) surface has the lowest vacancy formation energy.
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Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria
TL;DR: In this article, periodic density functional theory (DFT) calculations of bulk ceria and its low index surfaces (1, 1/1), (1/1/0), and (1 /0/0) were presented.
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Oxygen vacancy formation and migration in ceria
TL;DR: In this paper, an elastic band approach is applied to the study of vacancy migration in bulk ceria, yielding a diffusion path and energy barrier which are compared with previous studies, with localisation of charge on the Ce ions neighbouring the vacancy site.
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The p-type conduction mechanism in Cu2O: a first principles study
Michael Nolan,Simon D. Elliott +1 more
TL;DR: A first principles analysis of the origin of p-type semiconducting behaviour in Cu2O with 1.5 and 3% Cu vacancy concentrations demonstrates that the p- type semiconductor properties observed for Cu 2O are explained by a small concentration of Cu vacancies.
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Silicon nanowire band gap modification.
TL;DR: In this paper, the authors investigated the band gap modification for small-diameter (∼1 nm) silicon nanowires resulting from the use of different species for surface termination by density functional theory calculations.