technologically-relevant processes, from printing and powder coating to the removal of fine dust from coal-fired power plant emissions. C60 fullerene, owing to its peculiar mechanical and electronic properties, has been oftentimes used as a model nanoparticle in the study of e.g. cluster conductivity and Coulomb fission, allowing for a deeper understanding on e.g. cluster polarizability and charge transfer among spherical or nearly-spherical particles. Several classical models describing the interaction between two spherical particles or a spherical particle and a point charge can be found in literature, involving either metallic or dielectric particles [1]. However, attaching macroscopic properties, such as dielectric or metallic character, to a nanometer-sized object is not straightforward. The C60 case has in fact spawned what is now an on-going debate on the matter [2-6]. In this talk, new insights from DFT simulation of neutral C60 molecules interacting with selected electron donors and acceptors are presented, and compared to both literature model interactions (in which point charges are preferred to chemically meaningful ligands) and classical model interactions. [1] E.B. Lindgren et al. Phys. Chem. Chem. Phys. 18 (2016) 5883. [2] A.J. Stace et al. Phys. Chem. Chem. Phys. 13 (2011) 18339. [3] H. Zettergren et al. Phys. Chem. Chem. Phys. 14 (2012) 16360. [4] G. Raggi et al. Phys. Chem. Chem. Phys. 15 (2013) 20115. [5] H. Zettergren et al. Phys. Chem. Chem. Phys. 16 (2014) 14969. [6] F. Lindén et al. J. Chem. Phys. 145 (2016) 194307.

Can a whole nanoparticle accurately describe a single C60 fullerene when it comes to weak electrostatic interactions?

Alberto Baggioli;Antonino Famulari
2018

Abstract

technologically-relevant processes, from printing and powder coating to the removal of fine dust from coal-fired power plant emissions. C60 fullerene, owing to its peculiar mechanical and electronic properties, has been oftentimes used as a model nanoparticle in the study of e.g. cluster conductivity and Coulomb fission, allowing for a deeper understanding on e.g. cluster polarizability and charge transfer among spherical or nearly-spherical particles. Several classical models describing the interaction between two spherical particles or a spherical particle and a point charge can be found in literature, involving either metallic or dielectric particles [1]. However, attaching macroscopic properties, such as dielectric or metallic character, to a nanometer-sized object is not straightforward. The C60 case has in fact spawned what is now an on-going debate on the matter [2-6]. In this talk, new insights from DFT simulation of neutral C60 molecules interacting with selected electron donors and acceptors are presented, and compared to both literature model interactions (in which point charges are preferred to chemically meaningful ligands) and classical model interactions. [1] E.B. Lindgren et al. Phys. Chem. Chem. Phys. 18 (2016) 5883. [2] A.J. Stace et al. Phys. Chem. Chem. Phys. 13 (2011) 18339. [3] H. Zettergren et al. Phys. Chem. Chem. Phys. 14 (2012) 16360. [4] G. Raggi et al. Phys. Chem. Chem. Phys. 15 (2013) 20115. [5] H. Zettergren et al. Phys. Chem. Chem. Phys. 16 (2014) 14969. [6] F. Lindén et al. J. Chem. Phys. 145 (2016) 194307.
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