Stability and Electronic Properties of Cu-Doped C@Al12: A DFT Outlook

In the current study, stability and electronic properties of Cu-doped C@Al 12 cluster were illustrated at mPW1PW91/6-311G( d , p ) level of theory. C@Al 11 Cu and possible isomers of C@Al 10 Cu 2 clusters were considered. Most stable geometries of these clusters were determined and the corresponding...

Full description

Saved in:

Bibliographic Details
Published in:	Russian Journal of Physical Chemistry A Vol. 97; no. 14; pp. 3311 - 3317
Main Authors:	Khodaverdi, Faezeh, Reza Ghiasi
Format:	Journal Article
Language:	English
Published:	Moscow Pleiades Publishing 01-12-2023 Springer Nature B.V
Subjects:	Chemistry Chemistry and Materials Science Cluster analysis Electron affinity Electronic properties Ionization potentials Molecular orbitals Photoelectrons Physical Chemistry Stability Structure of Matter and Quantum Chemistry Cu-doping cluster nano-clusters binding energy C@Al
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!

Description
Summary:	In the current study, stability and electronic properties of Cu-doped C@Al 12 cluster were illustrated at mPW1PW91/6-311G( d , p ) level of theory. C@Al 11 Cu and possible isomers of C@Al 10 Cu 2 clusters were considered. Most stable geometries of these clusters were determined and the corresponding structural parameters were provided. Binding energy, vertical ionization potential and vertical electron affinity of the clusters were computed. Also, molecular orbital analysis of clusters was reported. Photoelectron spectra of the clusters were provided.
ISSN:	0036-0244 1531-863X
DOI:	10.1134/S0036024424030063