Work

The formation of noble gases dimers (Ng2: Ng=He, Ne) under encapsulation within M12O12 (M=Be, Mg, Ca) nano-clusters: A computational outlook

Year: 2026

Type: article

Abstract: In this work, we studied formation of noble gases dimers (Ng 2 : Ng=He, Ne) under encapsulation within M 12 O 12 (M=Be, Mg, Ca) nano-clusters at D3-LC-ωPBE/6–311 G(d,p) level of theory. An energy decomposition analysis (EDA) was used to describe the strength of the discrete contributions to the total electronic energy of the Ng 2 @M 12 O 12 systems. Molecular orbital analysis of these systems was reported. QTAIM computations afforded meaning vision about the bond critical points (BCP) of Ng…Ng of Ng 2 @M 12 O 12 molecules. The charge decomposition analysis (CDA) theory illustrated charge transfer between two fragments. Computed thermodynamic parameters of the Ng 2 @M 12 O 12 formation were reported. Temperature and pressure effects on the ΔG values of the complex formation reactions were explored. The ADMP molecular dynamics was considered for illustration of the high stability of the Ng 2 @M 12 O 12 systems.

Source: Next Nanotechnology

DOI: 10.1016/j.nxnano.2026.100919

Authors: Reza Ghiasi, Mohammad Nikbakht, Nahid Shajari

Institutions: Islamic Azad University, Tehran, Shahrekord University of Medical Sciences, Islamic Azad University of Zanjan

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,280

OpenAlex ID: W7225466862

FWCI:

Cites: 52

Cited by:

Related to: 10