Matches in SemOpenAlex for { <https://semopenalex.org/work/W2327280149> ?p ?o ?g. }
- W2327280149 endingPage "25534" @default.
- W2327280149 startingPage "25526" @default.
- W2327280149 abstract "The adsorption of CO at hydroxyapatite (HA) surfaces has been studied by combining quantum mechanical modeling with experimental IR results. To model the adsorption, the hybrid B3LYP-D*, inclusive of dispersive interactions, has been adopted within the periodic boundary conditions, using the CRYSTAL09 program and a polarized Gaussian type basis set. Four HA surfaces have been investigated using slabs of finite thickness: two stoichiometric HA(001) and HA(010)R surfaces and two nonstoichiometric HA(010) in which the value of the Ca/P ratio was either higher (HA(010)_Ca-rich) or lower (HA(010)_P-rich) than the bulk value. Geometrical, energetic, and vibrational features of the adsorption process have been fully investigated, by considering CO coverage ranging from 1.5 to 6 CO/nm2, respectively. By combining the results from the modeling study with experimental IR data, it was assessed that the vibrational features of adsorbed CO can be proposed as a potential tool for the recognition of types of surface terminations exposed by HA crystalline nanoparticles." @default.
- W2327280149 created "2016-06-24" @default.
- W2327280149 creator A5000538326 @default.
- W2327280149 creator A5001471960 @default.
- W2327280149 creator A5025656285 @default.
- W2327280149 creator A5034084998 @default.
- W2327280149 creator A5041486050 @default.
- W2327280149 date "2013-11-22" @default.
- W2327280149 modified "2023-10-02" @default.
- W2327280149 title "Revealing Hydroxyapatite Nanoparticle Surface Structure by CO Adsorption: A Combined B3LYP and Infrared Study" @default.
- W2327280149 cites W1941973560 @default.
- W2327280149 cites W1966060183 @default.
- W2327280149 cites W1967637692 @default.
- W2327280149 cites W1967753649 @default.
- W2327280149 cites W1970630620 @default.
- W2327280149 cites W1971238543 @default.
- W2327280149 cites W1976102630 @default.
- W2327280149 cites W1979236930 @default.
- W2327280149 cites W1979699493 @default.
- W2327280149 cites W1982887529 @default.
- W2327280149 cites W1982987111 @default.
- W2327280149 cites W1986418478 @default.
- W2327280149 cites W1989516802 @default.
- W2327280149 cites W1990582917 @default.
- W2327280149 cites W1991424263 @default.
- W2327280149 cites W1995606503 @default.
- W2327280149 cites W2008997084 @default.
- W2327280149 cites W2018401166 @default.
- W2327280149 cites W2031547248 @default.
- W2327280149 cites W2035219534 @default.
- W2327280149 cites W2037957374 @default.
- W2327280149 cites W2038498185 @default.
- W2327280149 cites W2043195067 @default.
- W2327280149 cites W2044591029 @default.
- W2327280149 cites W2045843265 @default.
- W2327280149 cites W2049691728 @default.
- W2327280149 cites W2052122691 @default.
- W2327280149 cites W2054373243 @default.
- W2327280149 cites W2058091801 @default.
- W2327280149 cites W2060244392 @default.
- W2327280149 cites W2070828491 @default.
- W2327280149 cites W2074314217 @default.
- W2327280149 cites W2074975483 @default.
- W2327280149 cites W2078146328 @default.
- W2327280149 cites W2080293593 @default.
- W2327280149 cites W2081738190 @default.
- W2327280149 cites W2092487131 @default.
- W2327280149 cites W2095255946 @default.
- W2327280149 cites W2117531423 @default.
- W2327280149 cites W2131240004 @default.
- W2327280149 cites W2154069299 @default.
- W2327280149 cites W2155319894 @default.
- W2327280149 cites W2165111817 @default.
- W2327280149 cites W2167651854 @default.
- W2327280149 cites W2224694077 @default.
- W2327280149 cites W2318040319 @default.
- W2327280149 cites W2326590854 @default.
- W2327280149 cites W2327816241 @default.
- W2327280149 cites W2330908694 @default.
- W2327280149 cites W2335126636 @default.
- W2327280149 cites W4231181115 @default.
- W2327280149 cites W4236928548 @default.
- W2327280149 cites W4361867874 @default.
- W2327280149 doi "https://doi.org/10.1021/jp4086574" @default.
- W2327280149 hasPublicationYear "2013" @default.
- W2327280149 type Work @default.
- W2327280149 sameAs 2327280149 @default.
- W2327280149 citedByCount "17" @default.
- W2327280149 countsByYear W23272801492015 @default.
- W2327280149 countsByYear W23272801492016 @default.
- W2327280149 countsByYear W23272801492017 @default.
- W2327280149 countsByYear W23272801492018 @default.
- W2327280149 countsByYear W23272801492019 @default.
- W2327280149 countsByYear W23272801492020 @default.
- W2327280149 countsByYear W23272801492021 @default.
- W2327280149 countsByYear W23272801492022 @default.
- W2327280149 countsByYear W23272801492023 @default.
- W2327280149 crossrefType "journal-article" @default.
- W2327280149 hasAuthorship W2327280149A5000538326 @default.
- W2327280149 hasAuthorship W2327280149A5001471960 @default.
- W2327280149 hasAuthorship W2327280149A5025656285 @default.
- W2327280149 hasAuthorship W2327280149A5034084998 @default.
- W2327280149 hasAuthorship W2327280149A5041486050 @default.
- W2327280149 hasBestOaLocation W23272801492 @default.
- W2327280149 hasConcept C113196181 @default.
- W2327280149 hasConcept C120665830 @default.
- W2327280149 hasConcept C121332964 @default.
- W2327280149 hasConcept C144082473 @default.
- W2327280149 hasConcept C147597530 @default.
- W2327280149 hasConcept C147789679 @default.
- W2327280149 hasConcept C150394285 @default.
- W2327280149 hasConcept C152365726 @default.
- W2327280149 hasConcept C153642686 @default.
- W2327280149 hasConcept C155672457 @default.
- W2327280149 hasConcept C158355884 @default.
- W2327280149 hasConcept C159467904 @default.
- W2327280149 hasConcept C171250308 @default.
- W2327280149 hasConcept C178790620 @default.