Fusion reaction dynamics of fullerene molecules

29th International Conference on Photonic, Electronic, and Atomic Collisions

Wang, Yang^1,2 ; Gatchell, Michael^3 ; Zettergren, Henning^3 ; Rousseau, Patrick^4,5 ; Chen, Tao^3 ; Stockett, Mark H.^3 ; Domaracka, Alicja^4 ; Adoui, Lamri^4,5 ; Huber, Bernd A.^4 ; Cederquist, Henrik^3 ; Alcamí, Manuel^1 ; Martín, Fernando^1,2,6

Departamento de Química, Universidad Autónoma de Madrid, Módulo 13, Madrid

28049, Spain^1

Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia), Madrid

28049, Spain^2

Department of Physics, Stockholm University, Stockholm

S-106 91, Sweden^3

CIMAP, UMR 6252, CEA/CNRS/ENSICAEN/Université de Caen Basse-Normandie, bd Henri Becquerel, BP 5133, Caen Cedex 05

F-14070, France^4

Université de Caen Basse-Normandie, Esplanade de la Paix, Caen

F-14032, France^5

Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, Madrid

28049, Spain^6

关键词: Density functional tight binding method;    Fullerene molecules;    keV ions;    Kinetic stability;    Molecular collisions;    Molecular dynamics simulations;    Reaction dynamics;    Self consistent charges;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/635/3/032093/pdf
DOI  :  10.1088/1742-6596/635/3/032093

来源: IOP

【 摘 要 】

Systematic molecular dynamics simulations based on the self-consistent charge density functional tight-binding method have been performed for the molecular collisions inside clusters of fullerene molecules, after prompt atom knockouts by the keV ions. The thermodynamic and kinetic stabilities, as well as the bonding features, have been investigated for the most stable dumbbell dimers C+118, C+119and C+120.