Matches in SemOpenAlex for { <https://semopenalex.org/work/W2911341918> ?p ?o ?g. }
- W2911341918 endingPage "4865" @default.
- W2911341918 startingPage "4856" @default.
- W2911341918 abstract "Hydroxyapatite (HAp) is a widely used biomaterial for the preparation of bone and dental implants. Despite the relevance of HAp in medicine, exciting applications involving this material as a biocompatible photocatalyst depend on how well we understand its fundamental properties. Experimental evidence suggests that oxygen vacancies play a critical role in the production of surface radicals upon exposure of HAp to ultraviolet (UV) light. However, very little is known about the underlying physical and chemical details. We present a hybrid density functional study of the structural and electronic properties of oxygen vacancies in large HAp supercells within the plane-wave formalism. We find that under equilibrium conditions, vacancies occur either as a simple vacant oxygen site (in the neutral charge state) or as extended structures replacing several crystalline moieties (in the double plus charge state). Large atomic relaxations upon ionization make the oxygen vacancy a negative-U defect, where the single plus charge state is metastable, being only accessible under UV excitation. From inspection of the transition levels, we find that electron promotion from the valence band top to the donor state of the vacancy involves a zero-phonon transition of 3.6–3.9 eV. This mechanism is the most likely explanation to the 3.4–4.0 eV absorption onset for the observation of photocatalysis using HAp under persistent UV illumination." @default.
- W2911341918 created "2019-02-21" @default.
- W2911341918 creator A5035404983 @default.
- W2911341918 creator A5043948027 @default.
- W2911341918 creator A5044779956 @default.
- W2911341918 creator A5090541369 @default.
- W2911341918 date "2019-01-28" @default.
- W2911341918 modified "2023-10-16" @default.
- W2911341918 title "Sub-Band Gap Absorption Mechanisms Involving Oxygen Vacancies in Hydroxyapatite" @default.
- W2911341918 cites W1524908757 @default.
- W2911341918 cites W1965173894 @default.
- W2911341918 cites W1970127494 @default.
- W2911341918 cites W1973615240 @default.
- W2911341918 cites W1976963660 @default.
- W2911341918 cites W1978344087 @default.
- W2911341918 cites W1979544533 @default.
- W2911341918 cites W1981368803 @default.
- W2911341918 cites W1982356449 @default.
- W2911341918 cites W1989919146 @default.
- W2911341918 cites W1994188268 @default.
- W2911341918 cites W1994370716 @default.
- W2911341918 cites W1997993776 @default.
- W2911341918 cites W2001810982 @default.
- W2911341918 cites W2007444412 @default.
- W2911341918 cites W2010970797 @default.
- W2911341918 cites W2012521910 @default.
- W2911341918 cites W2016979370 @default.
- W2911341918 cites W2020106660 @default.
- W2911341918 cites W2022900916 @default.
- W2911341918 cites W2023271753 @default.
- W2911341918 cites W2025313527 @default.
- W2911341918 cites W2026367060 @default.
- W2911341918 cites W2030995263 @default.
- W2911341918 cites W2034210026 @default.
- W2911341918 cites W2036854985 @default.
- W2911341918 cites W2037880295 @default.
- W2911341918 cites W2039071803 @default.
- W2911341918 cites W2041064850 @default.
- W2911341918 cites W2042582447 @default.
- W2911341918 cites W2043052558 @default.
- W2911341918 cites W2043711375 @default.
- W2911341918 cites W2043938559 @default.
- W2911341918 cites W2044819409 @default.
- W2911341918 cites W2056352564 @default.
- W2911341918 cites W2061848219 @default.
- W2911341918 cites W2065895210 @default.
- W2911341918 cites W2067492404 @default.
- W2911341918 cites W2072859362 @default.
- W2911341918 cites W2075603939 @default.
- W2911341918 cites W2077419014 @default.
- W2911341918 cites W2077455087 @default.
- W2911341918 cites W2078454166 @default.
- W2911341918 cites W2082071159 @default.
- W2911341918 cites W2083222334 @default.
- W2911341918 cites W2084065960 @default.
- W2911341918 cites W2086310984 @default.
- W2911341918 cites W2086458318 @default.
- W2911341918 cites W2087698390 @default.
- W2911341918 cites W2089844040 @default.
- W2911341918 cites W2097807162 @default.
- W2911341918 cites W2134904769 @default.
- W2911341918 cites W2158993614 @default.
- W2911341918 cites W2312337699 @default.
- W2911341918 cites W2316333844 @default.
- W2911341918 cites W2384273509 @default.
- W2911341918 cites W2407320312 @default.
- W2911341918 cites W2516053811 @default.
- W2911341918 cites W2539068687 @default.
- W2911341918 cites W2586248594 @default.
- W2911341918 cites W2766837325 @default.
- W2911341918 cites W2909315981 @default.
- W2911341918 cites W3098043161 @default.
- W2911341918 cites W3166329622 @default.
- W2911341918 cites W4235384963 @default.
- W2911341918 cites W4235825625 @default.
- W2911341918 doi "https://doi.org/10.1021/acs.jpcc.8b11350" @default.
- W2911341918 hasPublicationYear "2019" @default.
- W2911341918 type Work @default.
- W2911341918 sameAs 2911341918 @default.
- W2911341918 citedByCount "24" @default.
- W2911341918 countsByYear W29113419182020 @default.
- W2911341918 countsByYear W29113419182021 @default.
- W2911341918 countsByYear W29113419182022 @default.
- W2911341918 countsByYear W29113419182023 @default.
- W2911341918 crossrefType "journal-article" @default.
- W2911341918 hasAuthorship W2911341918A5035404983 @default.
- W2911341918 hasAuthorship W2911341918A5043948027 @default.
- W2911341918 hasAuthorship W2911341918A5044779956 @default.
- W2911341918 hasAuthorship W2911341918A5090541369 @default.
- W2911341918 hasBestOaLocation W29113419182 @default.
- W2911341918 hasConcept C114221277 @default.
- W2911341918 hasConcept C145148216 @default.
- W2911341918 hasConcept C147597530 @default.
- W2911341918 hasConcept C152365726 @default.
- W2911341918 hasConcept C159467904 @default.
- W2911341918 hasConcept C161790260 @default.
- W2911341918 hasConcept C168900304 @default.
- W2911341918 hasConcept C171250308 @default.