2019
DOI: 10.1093/mnras/stz450
|View full text |Cite
|
Sign up to set email alerts
|

Searching for stable fullerenes in space with computational chemistry

Abstract: We report a computational study of the stability and infrared (IR) vibrational spectra of neutral and singly ionised fullerene cages containing between 44 and 70 carbon atoms. The stability is characterised in terms of the standard enthalpy of formation per CC bond, the HOMO-LUMO gap, and the energy required to eliminate a C 2 fragment. We compare the simulated IR spectra of these fullerene species to the observed emission spectra of several planetary nebulae (Tc 1, SMP SMC 16, and SMP LMC 56) where strong C 6… Show more

Help me understand this report
View preprint versions

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
2
1

Citation Types

6
26
0

Year Published

2019
2019
2023
2023

Publication Types

Select...
6
1

Relationship

0
7

Authors

Journals

citations
Cited by 33 publications
(32 citation statements)
references
References 60 publications
6
26
0
Order By: Relevance
“…After C 2 loss, there are two main isomers of C 58 + , namely 7 C-ring and 8 C-ring conformations, as shown in Figure 5. In agreement with earlier studies (Lee & Han 2004;Chen et al 2008;Candian et al 2019), we found that the 7 C-ring isomer structure is more stable. Therefore, we only focus on this isomer in our following calculations.…”
Section: Resultssupporting
confidence: 94%
“…After C 2 loss, there are two main isomers of C 58 + , namely 7 C-ring and 8 C-ring conformations, as shown in Figure 5. In agreement with earlier studies (Lee & Han 2004;Chen et al 2008;Candian et al 2019), we found that the 7 C-ring isomer structure is more stable. Therefore, we only focus on this isomer in our following calculations.…”
Section: Resultssupporting
confidence: 94%
“…The same conclusions apply for the Spitzer IR spectra of diffuse regions of the ISM displayed by Berné et al (2017). Comparing these spectra with those computed for the different isomers of C 50 and C 44 shown by Candian et al (2019), we may conclude that none of them and their cations may have an abundance significantly greater than that of C 60 , which is estimated as 2 × 10 −4 at most of the total interstellar carbon by Berné et al (2017). However, abundances close to this limit are not completely excluded.…”
Section: Optical and Infrared Spectrasupporting
confidence: 61%
“…This may be quantified by the enthalpy change for the elimination of a C 2 molecule (the dominant fragmentation channel of C n cages). For instance, Candian et al (2019) give the values 8.51, 9.57, 11.18, and 10.24 eV for the reaction C n ⇒ C n−2 + C 2 with the most stable isomer of C 44 , C 50 , C 60 , and C 70 , respectively (see Díaz-Tendero et al 2006 for a complete list). This is comparable to PAHs for C 44 , but significantly higher for the heavier fullerenes, even C 50 .…”
Section: Fullerene Sputtering and Possible Abundancesmentioning
confidence: 99%
See 2 more Smart Citations