Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms?
A density functional theory study is performed to determine the stability and bonding in the neon dimer inside the B<sub>30</sub>N<sub>30</sub> fullerene cage, the fluxional B<sub>40</sub> cage, and within non-fluxional cages such as B<sub>12</sub>N<...
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| Format: | Article |
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MDPI AG
2022-12-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/24/8683 |
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| author | Ranita Pal Pratim Kumar Chattaraj |
| author_facet | Ranita Pal Pratim Kumar Chattaraj |
| author_sort | Ranita Pal |
| collection | DOAJ |
| description | A density functional theory study is performed to determine the stability and bonding in the neon dimer inside the B<sub>30</sub>N<sub>30</sub> fullerene cage, the fluxional B<sub>40</sub> cage, and within non-fluxional cages such as B<sub>12</sub>N<sub>12</sub> and C<sub>60</sub>. The nature of bonding in the Ne<sub>2</sub> encapsulated B<sub>40</sub> is compared with the that in other cages in an attempt to determine whether any possible alterations are brought about by the dynamical nature of the host cage apart from the associated confinement effects. The bonding analysis includes the natural bond order (NBO), Bader’s Atoms-in-Molecules electron density analysis (AIM), and energy decomposition analysis (EDA), revealing the non-covalent nature of the interactions between the Ne atoms and that between the Ne and the cage atoms. The formation of all the Ne<sub>2</sub>@cage systems is thermochemically unfavourable, the least being that for the B<sub>30</sub>N<sub>30</sub> cage, which can easily be made favourable at lower temperatures. The Ne-Ne distance is lowest in the smallest cage and increases as the cage size increase due to steric relaxation experienced by the dimer. The dynamical picture of the systems is investigated by performing ab initio molecular dynamics simulations using the atom-centred density matrix propagation (ADMP) technique, which shows the nature of the movement of the dimer inside the cages, and by the fact that since it moves as a single entity, a weak bonding force holds them together, apart from their proven kinetic stability. |
| first_indexed | 2024-03-09T16:03:45Z |
| format | Article |
| id | doaj.art-f715dc7d6b964afeaf10dbd7e3479d92 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T16:03:45Z |
| publishDate | 2022-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-f715dc7d6b964afeaf10dbd7e3479d922023-11-24T16:55:37ZengMDPI AGMolecules1420-30492022-12-012724868310.3390/molecules27248683Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms?Ranita Pal0Pratim Kumar Chattaraj1Advanced Technology Development Centre, Indian Institute of Technology Kharagpur, Kharagpur 721302, IndiaDepartment of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur 721302, IndiaA density functional theory study is performed to determine the stability and bonding in the neon dimer inside the B<sub>30</sub>N<sub>30</sub> fullerene cage, the fluxional B<sub>40</sub> cage, and within non-fluxional cages such as B<sub>12</sub>N<sub>12</sub> and C<sub>60</sub>. The nature of bonding in the Ne<sub>2</sub> encapsulated B<sub>40</sub> is compared with the that in other cages in an attempt to determine whether any possible alterations are brought about by the dynamical nature of the host cage apart from the associated confinement effects. The bonding analysis includes the natural bond order (NBO), Bader’s Atoms-in-Molecules electron density analysis (AIM), and energy decomposition analysis (EDA), revealing the non-covalent nature of the interactions between the Ne atoms and that between the Ne and the cage atoms. The formation of all the Ne<sub>2</sub>@cage systems is thermochemically unfavourable, the least being that for the B<sub>30</sub>N<sub>30</sub> cage, which can easily be made favourable at lower temperatures. The Ne-Ne distance is lowest in the smallest cage and increases as the cage size increase due to steric relaxation experienced by the dimer. The dynamical picture of the systems is investigated by performing ab initio molecular dynamics simulations using the atom-centred density matrix propagation (ADMP) technique, which shows the nature of the movement of the dimer inside the cages, and by the fact that since it moves as a single entity, a weak bonding force holds them together, apart from their proven kinetic stability.https://www.mdpi.com/1420-3049/27/24/8683fluxionalityencapsulationborospherenefullerenenoble gas |
| spellingShingle | Ranita Pal Pratim Kumar Chattaraj Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms? Molecules fluxionality encapsulation borospherene fullerene noble gas |
| title | Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms? |
| title_full | Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms? |
| title_fullStr | Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms? |
| title_full_unstemmed | Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms? |
| title_short | Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms? |
| title_sort | can the fluxionality in borospherene influence the confinement induced bonding between two noble gas atoms |
| topic | fluxionality encapsulation borospherene fullerene noble gas |
| url | https://www.mdpi.com/1420-3049/27/24/8683 |
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