Finite-temperature stability of hydrocarbons: fullerenes versus flakes

التفاصيل البيبلوغرافية
العنوان: Finite-temperature stability of hydrocarbons: fullerenes versus flakes
المؤلفون: Perez-Mellor, Ariel Francis, Parneix, Pascal, Calvo, Florent, Falvo, Cyril
سنة النشر: 2022
المجموعة: Physics (Other)
مصطلحات موضوعية: Physics - Chemical Physics, Physics - Atomic and Molecular Clusters
الوصف: The effects of a finite temperature on the equilibrium structures of hydrocarbon molecules are computationally explored as a function of size and relative chemical composition in hydrogen and carbon. Using parallel tempering Monte Carlo simulations employing a reactive force field, we find that in addition to the phases already known for pure carbon, namely cages, flakes, rings and branched structures, strong effects due to temperature and the addition of little amounts of hydrogen are reported. Both entropy and the addition of moderate amounts of hydrogen favor planar structures such as nanoribbons over fullerenes. Accurate phase diagrams are proposed, highlighting the possible presence of multiple phase changes at finite size and composition. Astrophysical implications are also discussed.
نوع الوثيقة: Working Paper
DOI: 10.1063/5.0122561
URL الوصول: http://arxiv.org/abs/2210.06859
رقم الأكسشن: edsarx.2210.06859
قاعدة البيانات: arXiv