Dataset Information

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

ABSTRACT: 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.

SUBMITTER: Zeinalinezhad A

PROVIDER: S-EPMC7288600 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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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.

Zeinalinezhad Alireza A Sahnoun Riadh R

ACS omega 20200522 22

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 co ...[more]

PMID: 32548469

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Project description:Hydrogen bonds (HBs) play an important role in the rotational dynamics of organic cations in hybrid organic/inorganic halide perovskites, thus affecting the structural and electronic properties of the perovskites. However, the properties and even the existence of HBs in these perovskites are not well established. In this study, we investigate HBs in perovskites MAPbBr3 (MA+ = CH3NH3+), FAPbI3 (FA+ = CH(NH2)2+), and their solid solution with composition (FAPbI3)7/8(MAPbBr3)1/8, using ab initio molecular dynamics and electronic structure calculations. We consider HBs donated by X-H fragments (X = N and C) of the organic cations and accepted by the halides (Y = Br and I) and characterize their properties based on pair distribution functions and on a combined distribution function of the hydrogen-acceptor distance with the donor-hydrogen-acceptor angle. By analyzing these functions, we establish geometrical criteria for HB existence based on the hydrogen-acceptor (H-Y) distance and donor-hydrogen-acceptor angle (X-H-Y). The distance condition is defined as d(H - Y) < 3 Å for N-H-donated HBs and d(H - Y) < 4 Å for C-H-donated HBs. The angular condition is 135° < (X - H - Y) < 180° for both types of HBs. A HB is considered to be formed when both angular and distance conditions are simultaneously satisfied. At the simulated temperature (350 K), the HBs dynamically break and form. We compute the time correlation functions of HB existence and HB lifetimes, which range between 0.1 and 0.3 ps at that temperature. The analysis of HB lifetimes indicates that N-H-Br bonds are relatively stronger than N-H-I bonds, while C-H-Y bonds are weaker, with a minimal influence from the halide and cation. To evaluate the impact of HBs on the vibrational spectra, we present the power spectrum in the region of N-H and C-H stretching modes, comparing them with the normal mode frequencies of isolated cations. We show that the peaks associated with N-H stretching modes in perovskites are redshifted and asymmetrically deformed, while the C-H peaks do not exhibit these effects.

Dataset Information

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

Publications

Encapsulation of Hydrogen Molecules in C<sub>50</sub> Fullerene: An <i>ab Initio</i> Study of Structural, Energetic, and Electronic Properties of H<sub>2</sub>@C<sub>50</sub> and 2H<sub>2</sub>@C<sub>50</sub> Complexes.

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