A Novel Intermolecular Potential to Describe the Interaction Between the Azide Anion and Carbon Nanotubes

Stefano Battaglia (1, 2) , Stefano Evangelisti (1) , Thierry Leininger (1) , Fernando Pirani (2, 3) , Noelia Faginas Lago (2)

1 GMO - Groupe THEO (LCPQ)
2 UNIPG - Università degli Studi di Perugia = University of Perugia
3 ISTM-CNR [Perugia - Milano] - Istituto di Scienze e Tecnologie Molecolari = Institute of Molecular Science and Technologies

In this contribution we propose a novel and accurate intermolecular potential that can be used for the simulation of the azide anion confined inside carbon nanotubes of arbitrary size. The peculiarity of our approach is to include an explicit term, modeling the induction attractive contributions from the negatively charged azide ion, that can be generalized to other ions confined in carbon nanotubes of different size and length. Through a series of accurate DLPNO-CCSD(T) calculations, we show that this potential reproduces the ab initio interaction energy to within a few kcal/mol. The potential is implemented in a molecular dynamics program, with which we carried out illustrative simulations to demonstrate the effectiveness of our approach. At last, the guidelines provided by this investigation can be applied to build up force fields for many neutral/ionic molecular species confined within carbon nanotubes; a crucial requirement to carry out molecular dynamics simulations under a variety of conditions.

Mots clés: Azide Anion; Carbon Nanotubes; Induction; Intermolecular Potential

Domaines: Chimie théorique et/ou physique

Stefano Battaglia, Stefano Evangelisti, Thierry Leininger, Fernando Pirani, Noelia Faginas Lago. A Novel Intermolecular Potential to Describe the Interaction Between the Azide Anion and Carbon Nanotubes. Diamond and Related Materials, 2020, 101, pp.107533. ⟨10.1016/j.diamond.2019.107533⟩. ⟨hal-02318944⟩