Incorporation of Hydrogen Molecules into Carbon Nitride Heterofullerenes: An &lt;I&gt;Ab Initio&lt;/I&gt; Study

Javan, Masoud Bezi; Ganji, Masoud Darvish; Sabet, Mahsa; Danesh, Nasim

doi:10.1166/jctn.2011.1756

Cited by 8 publications

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“…Nevertheless, little is known about the encapsulation of H 2 molecules inside fullerenes smaller than C 60 . Among the small fullerenes, encapsulation of H 2 inside C 50 partially has been investigated, − but until now, there is no published research providing experimental information on the C 50 endohedral hydrogen complexes.…”

Section: Introductionmentioning

confidence: 99%

Encapsulation of Hydrogen Molecules in C₅₀ Fullerene: An ab Initio Study of Structural, Energetic, and Electronic Properties of H₂@C₅₀ and 2H₂@C₅₀ Complexes

Zeinalinezhad

Sahnoun

2020

ACS Omega

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Various DFT functionals, including those containing long-range interactions and dispersion, together with HF and MP2 theoretical methods, were used to identify the number of H2 molecules that can be encapsulated inside a C50 cage. It is demonstrated that the 2H2@C50 complex is thermodynamically unstable based on its positive complexation energy. Some discrepancies, however, were found with respect to the stability of the H2@C50 complex. Indeed, SVWN5, PBEPBE, MP2, B2PLYP, and B2PLYPD calculations confirmed that the H2@C50 complex is thermodynamically stable, while HF, BP86, B3LYP, BHandHLYP, LC–wPBE, CAM–B3LYP, and wB97XD showed that this complex is thermodynamically unstable. Nevertheless, examination of strain and dispersion energies further supported the fact that one H2 molecule can indeed be encapsulated inside the C50 cage. Other factors, such as the host–guest interactions and bond dissociation energy, were analyzed and discussed.

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Section: Introductionmentioning

confidence: 99%

Encapsulation of Hydrogen Molecules in C₅₀ Fullerene: An ab Initio Study of Structural, Energetic, and Electronic Properties of H₂@C₅₀ and 2H₂@C₅₀ Complexes

Zeinalinezhad

Sahnoun

2020

ACS Omega

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Optical properties of SiC nanocages: ab initio study

Javan

2013

Appl. Phys. A

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Mathematical modeling and simulation

Ganji

Rahmanzadeh

2020

Smart Nanocontainers

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Incorporation of Hydrogen Molecules into Carbon Nitride Heterofullerenes: An <I>Ab Initio</I> Study

Cited by 8 publications

References 0 publications

Encapsulation of Hydrogen Molecules in C₅₀ Fullerene: An ab Initio Study of Structural, Energetic, and Electronic Properties of H₂@C₅₀ and 2H₂@C₅₀ Complexes

Encapsulation of Hydrogen Molecules in C₅₀ Fullerene: An ab Initio Study of Structural, Energetic, and Electronic Properties of H₂@C₅₀ and 2H₂@C₅₀ Complexes

Optical properties of SiC nanocages: ab initio study

Mathematical modeling and simulation

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Incorporation of Hydrogen Molecules into Carbon Nitride Heterofullerenes: An <I>Ab Initio</I> Study

Cited by 8 publications

References 0 publications

Encapsulation of Hydrogen Molecules in C50 Fullerene: An ab Initio Study of Structural, Energetic, and Electronic Properties of H2@C50 and 2H2@C50 Complexes

Encapsulation of Hydrogen Molecules in C50 Fullerene: An ab Initio Study of Structural, Energetic, and Electronic Properties of H2@C50 and 2H2@C50 Complexes

Optical properties of SiC nanocages: ab initio study

Mathematical modeling and simulation

Contact Info

Product

Resources

About

Encapsulation of Hydrogen Molecules in C₅₀ Fullerene: An ab Initio Study of Structural, Energetic, and Electronic Properties of H₂@C₅₀ and 2H₂@C₅₀ Complexes

Encapsulation of Hydrogen Molecules in C₅₀ Fullerene: An ab Initio Study of Structural, Energetic, and Electronic Properties of H₂@C₅₀ and 2H₂@C₅₀ Complexes