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/nm(2), 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.

Revealing Hydroxyapatite Nanoparticle Surface Structure by CO Adsorption: A Combined B3LYP and Infrared Study

CORNO, Marta;
2013-01-01

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/nm(2), 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.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11579/82346
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