Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study

In this article, thermal stability of doped Al 13 nanoclusters has been systematically investigated within the framework of density functional theory (DFT). To explain thermal stability, simulations have been carried out over a temperature range from 300 to 1100 K using Born–Oppenheimer molecular dy...

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Bibliographic Details
Published in:Theoretical chemistry accounts 2021-09, Vol.140 (9), Article 132
Main Authors: Singh, Chandrodai Pratap, Samal, Pragnya Paramita, Krishnamurty, Sailaja
Format: Article
Language:English
Subjects:
20th deMon Developers Workshop
Aluminum
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Density functional theory
Inorganic Chemistry
Molecular dynamics
Molecular orbitals
Nanoclusters
Organic Chemistry
Physical Chemistry
Regular Article
Theoretical and Computational Chemistry
Thermal simulation
Thermal stability
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Summary:In this article, thermal stability of doped Al 13 nanoclusters has been systematically investigated within the framework of density functional theory (DFT). To explain thermal stability, simulations have been carried out over a temperature range from 300 to 1100 K using Born–Oppenheimer molecular dynamics (BOMD). The atomic displacements have been quantified by calculating δ rms, MSD and ε pro. The thermal stability of different clusters is explained using underlined electronic properties such as HOMO–LUMO, charges and bond length.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-021-02829-7