Compression of Methane Endofullerene CH<sub>4</sub>@C<sub>60</sub>as a Potential Route to Endohedral Covalent Fullerene Derivatives: A DFT Study

Sabirov, Denis Sh.; Tukhbatullina, Alina A.; Булгаков, Р. Г.

doi:10.1080/1536383x.2015.1022257

Cited by 22 publications

(14 citation statements)

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“…It has been proposed that the compression of H 2 O@C 60 or CH 4 @C 60 could lead to the formation of endohedral covalent derivatives. 19,20 In this section, we examine the evolution of H 2 O and CH 4 inside C 60 during the compression to determine whether such mechanisms occur in our calculations.…”

Section: Properties Of X In Compressed X@c60mentioning

confidence: 99%

“…For instance, on the basis of first-principles calculations, Sabirov and co-workers predicted that the dissociation of a trapped H 2 O or CH 4 molecule could be achieved by the compression of the C 60 host. 19,20 Furthermore squeezing the C 60 shell leads to a reduction of its internal volume, which could potentially put a single atom in a high pressure state.…”

Section: Introductionmentioning

confidence: 99%

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First principles molecular dynamics calculations of the mechanical properties of endofullerenes containing noble gas atoms or small molecules

Pizzagalli

2022

Phys. Chem. Chem. Phys.

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Section: Properties Of X In Compressed X@c60mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First principles molecular dynamics calculations of the mechanical properties of endofullerenes containing noble gas atoms or small molecules

Pizzagalli

2022

Phys. Chem. Chem. Phys.

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“…In the past, small inorganic molecules such as H 2 , H 2 O and HF have been embedded into C 60 . [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] In order to plug larger molecules into the C 60 , a larger gap has to be opened on its surface. However, over opening preVents further stitching of the C 60 , thus limiting the size of the embedded molecules.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and interaction in CH4@C60 : A first-principle investigation

jia

Huang

zuo

et al. 2022

Preprint

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CH4@C60 was the first example an organic molecule has been embedded in C60, and by far the largest molecule. CH4 can rotate freely in the molecular cage, and the carbon skeleton structure of the C60 has no obvious deformation. The electronic structure of CH4@C60 and interaction between C60 and CH4 were studied under quantum mechanical calculation method. The different reaction sites on C-C bonds in C60 and the weak Van der Waals interaction between CH4 and C60 were shown clearly. These results and the orbital interaction between CH4 and C60 were helpful for understanding and further application of this unique biggest organic molecule CH4 contained in C60 structure so far.

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“…Subsequently, other synthesis methods for endohedral fullerenes were reported, which produced endohedral fullerenes in macroscopic amounts . Attractive properties like large surface areas, high electron accepting capacity, and empty space to accommodate atoms, molecules, and cluster for potential use in different applications such as medicine and electronics make the fullerenes and endohedral fullerenes one of the active areas of research …”

Section: Introductionmentioning

confidence: 99%

Electronic structure calculation of vanadium‐and scandium‐based endohedral fullerenes VSc₂N@C_2n (2n = 70, 76, 78, 80)

Bhusal

Baruah

Yamamoto

et al. 2018

Int J of Quantum Chemistry

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We present candidate structures for the most stable isomers for the VSc 2 N@C 70 , VSc 2 N@C 76 , VSc 2 N@C 78 , and VSc 2 N@C 80 using a systematic procedure that involves all possible isomers of the host fullerene cages. Subsequently, a detailed investigation of structural and electronic properties of the lowest energy isomers is performed using density functional theory in combination with large polarized Gaussian basis sets. The search correctly identifies the experimentally observed VSc 2 N@C 80 isomer as the most stable structure. The structural analysis shows that only VSc 2 N@C 70 has a non-IPR cage among the four endohedral fullerenes. Respectively, VSc 2 N@C 70 and VSc 2 N@C 76 have nearly degenerate spin states with total spin S = 0 and S = 1.All the lowest energy cages are energetically stable and show significant electron accepting capacity comparable to C 60 .degenerate spin states, quasiparticle gap, magnetic spin moment 1 | INTRODUCTION Carbon cages in endohedral fullerenes serve as a robust container to accommodate some units like atoms, molecules, and clusters. Just after the discovery of Buckminsterfullerene C 60 in 1985 by Smalley and coworkers, [1] the endohedral fullerene La@C 60 was synthesized for the first time in the same year. [2] The attention on endohedral fullerenes grew after its macroscopic production by Huffman and his group in 1990. [3] Still, the production of endohedral fullerenes was low and was about only 1% of the total production of empty fullerene cages. Harry Dorn and coworkers in 1999 successfully synthesized tri-scandium nitride cluster fullerene Sc 3 N@C 80 using N 2 gas environment in the Krätschmer-Huffman arc generator, which greatly enhances the yield of endohedral fullerenes. [4] The higher kinetic stability obtained from the gap opening between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) makes this nitride cluster fullerene (NCF) the most abundant fullerene after C 60 and C 70 . Subsequently, other synthesis methods for endohedral fullerenes were reported, which produced endohedral fullerenes in macroscopic amounts. [5][6][7][8][9] Attractive properties like large surface areas, high electron accepting capacity, and empty space to accommodate atoms, molecules, and cluster for potential use in different applications such as medicine and electronics make the fullerenes and endohedral fullerenes one of the active areas of research. [10][11][12][13][14][15][16][17][18][19][20] The stability of fullerenes is driven by the isolated pentagon rule (IPR). This rule is strictly followed by empty cage fullerenes, and it grants stability to only those fullerenes in which all the pentagonal sides are shared by hexagons. It has been pointed out that it is not possible for the C 20 -C 58 , C 62 -C 68 cages to satisfy the isolated pentagon rule. These carbon cages have high strain, and as a result, are unstable and difficult to isolate.In the endohedral form, however, the complexation releases large strain energy, which leads to f...

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Compression of Methane Endofullerene CH₄@C₆₀as a Potential Route to Endohedral Covalent Fullerene Derivatives: A DFT Study

Cited by 22 publications

References 45 publications

First principles molecular dynamics calculations of the mechanical properties of endofullerenes containing noble gas atoms or small molecules

First principles molecular dynamics calculations of the mechanical properties of endofullerenes containing noble gas atoms or small molecules

Electronic structure and interaction in CH4@C60 : A first-principle investigation

Electronic structure calculation of vanadium‐and scandium‐based endohedral fullerenes VSc₂N@C_2n (2n = 70, 76, 78, 80)

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Compression of Methane Endofullerene CH4@C60as a Potential Route to Endohedral Covalent Fullerene Derivatives: A DFT Study

Cited by 22 publications

References 45 publications

First principles molecular dynamics calculations of the mechanical properties of endofullerenes containing noble gas atoms or small molecules

First principles molecular dynamics calculations of the mechanical properties of endofullerenes containing noble gas atoms or small molecules

Electronic structure and interaction in CH4@C60 : A first-principle investigation

Electronic structure calculation of vanadium‐and scandium‐based endohedral fullerenes VSc2N@C2n (2n = 70, 76, 78, 80)

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Compression of Methane Endofullerene CH₄@C₆₀as a Potential Route to Endohedral Covalent Fullerene Derivatives: A DFT Study

Electronic structure calculation of vanadium‐and scandium‐based endohedral fullerenes VSc₂N@C_2n (2n = 70, 76, 78, 80)