Salvato in:
| Autori principali: | , , |
|---|---|
| Natura: | Preprint |
| Pubblicazione: |
2025
|
| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2505.16926 |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
| _version_ | 1866917051975598080 |
|---|---|
| author | Ahmad, Rasool Crowhurst, Jonathan C. Bonev, Stanimir A. |
| author_facet | Ahmad, Rasool Crowhurst, Jonathan C. Bonev, Stanimir A. |
| contents | Under pressure, carbon monoxide (CO) transforms into a polymer that can be recovered to ambient conditions. While this transformation can occur without additional stimuli, experimental observations have shown that laser irradiation can induce a similar transformation at reduced pressure. The resulting polymeric phase, which is metastable under ambient conditions, releases energy through decomposition into more stable configurations. Using time-dependent density functional theory and Born-Oppenheimer molecular dynamics simulations, we investigate the mechanism by which electronic excitation facilitates CO polymerization. Our calculations reveal that electronic excitation enhances carbon-carbon bonding, enabling polymerization at pressures significantly lower than those required by conventional compression methods. These findings suggest that a photo-assisted approach could be employed to synthesize novel, potentially energetic materials under less demanding pressure conditions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_16926 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Photo-induced electronic excitations drive polymerization of carbon monoxide: A first-principles study Ahmad, Rasool Crowhurst, Jonathan C. Bonev, Stanimir A. Materials Science Under pressure, carbon monoxide (CO) transforms into a polymer that can be recovered to ambient conditions. While this transformation can occur without additional stimuli, experimental observations have shown that laser irradiation can induce a similar transformation at reduced pressure. The resulting polymeric phase, which is metastable under ambient conditions, releases energy through decomposition into more stable configurations. Using time-dependent density functional theory and Born-Oppenheimer molecular dynamics simulations, we investigate the mechanism by which electronic excitation facilitates CO polymerization. Our calculations reveal that electronic excitation enhances carbon-carbon bonding, enabling polymerization at pressures significantly lower than those required by conventional compression methods. These findings suggest that a photo-assisted approach could be employed to synthesize novel, potentially energetic materials under less demanding pressure conditions. |
| title | Photo-induced electronic excitations drive polymerization of carbon monoxide: A first-principles study |
| topic | Materials Science |
| url | https://arxiv.org/abs/2505.16926 |