Revisiting the trapping of noble gases (He-Kr) by the triatomic H 3 + and Li 3 + species: a density functional reactivity theory study

Small atomic clusters with exotic stability, bonding, aromaticity, and reactivity properties can be made use of for various purposes. In this work, we revisit the trapping of noble gas atoms (He-Kr) by the triatomic H and Li species by using some analytical tools from density functional theory, conc...

Full description

Saved in:
Bibliographic Details
Published inJournal of molecular modeling Vol. 28; no. 5; p. 122
Main Authors He, Xin, Guo, Chunna, Li, Meng, Zhong, Shujing, Wan, Xinjie, Rong, Chunying, Chattaraj, Pratim K, Zhao, Dongbo
Format Journal Article
LanguageEnglish
Published Germany 19.04.2022
Subjects
Boron clusters
Aromaticity
Density functional theory
Chemical reactivity
Bonding
Online AccessGet full text

Cover

More Information
Summary:Small atomic clusters with exotic stability, bonding, aromaticity, and reactivity properties can be made use of for various purposes. In this work, we revisit the trapping of noble gas atoms (He-Kr) by the triatomic H and Li species by using some analytical tools from density functional theory, conceptual density functional theory, and the information-theoretic approach. Our results showcase that though similar in geometry, H and Li exhibit markedly different behavior in bonding, aromaticity, and reactivity properties after the addition of noble gas atoms. Moreover, the exchange-correlation interaction and steric effect are key energy components in stabilizing the clusters. This study also finds that the origin of the molecular stability of these species is due to the spatial delocalization of the electron density distribution. Our work provides an additional arsenal towards a better understanding of small atomic clusters capturing noble gases.
ISSN:0948-5023