Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study
| Title | Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study |
| Publication Type | Journal Article |
| Year of Publication | 2021 |
| Authors | Singh, CPratap, Samal, PParamita, Krishnamurty, S |
| Journal | Theoretical Chemistry Accounts |
| Volume | 140 |
| Issue | 9 |
| Pagination | 132 |
| Date Published | SEP |
| Type of Article | Article |
| ISSN | 1432-881X |
| Keywords | BOMD, Bond length fluctuations, Endohedral doping, Mean squared ionic displacements (MSD), Nanoclusters, Root mean squared |
| Abstract | 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 delta(rms,) MSD and epsilon(pro.) The thermal stability of different clusters is explained using underlined electronic properties such as HOMO-LUMO, charges and bond length. |
| DOI | 10.1007/s00214-021-02829-7 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 1.702 |
Divison category:
Physical and Materials Chemistry
Add new comment