Single photoionization with excitation and double photoionization of He@C36, He@C60and He@C82

Lee, Teck-Ghee; Ludlow, J. A.; Pindzola, M. S.

doi:10.1088/0953-4075/45/13/135202

Cited by 13 publications

(13 citation statements)

References 39 publications

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“…Despite the fact that currently many M@C 36 have been detected in gas‐phase (M = U, Th, Sc, Y, La, Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er, and Lu), only a few theoretical studies were done on them (U@

C_{36}^{}

and Y@

C_{36}^{}

). However, other EFs with C 36 cage have been studied theoretically X@C 36 (X = He, Li, C, Ti, V, Cr, Mn, Fe, Co, Ni, Cu,

H_{2}^{}

). The lack of studies about small endohedral metallofullerenes obtained in synthesis creates the necessity of intensifying the theoretical research to understand and predict their properties to compare them with future experiments.…”

Section: Introductionmentioning

confidence: 99%

Structures, stabilities, and electronic properties of fullerene C₃₆ with endohedral atomic Sc, Y, and La: A dispersion‐corrected DFT study

Miralrio

Sansores

2016

Int J of Quantum Chemistry

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The M@C 36 compounds form a family of small endohedral metallofullerenes. Recently, these have been detected as the smallest endohedral compounds formed with Sc, Y, and La. For the first time, these compounds are studied theoretically. Calculations obtained at the dispersion-corrected DFT level PBE-D3(BJ)/def2-TZVP agree admirably with experimental results. The zero-point energy corrected binding energies can explain the lower abundance of La@C 36 in comparison with Sc@C 36 and Y@C 36 . Their small HOMO-LUMO gaps denote high reactivity. The bond between Y and Sc with the cage is mostly covalent. In contrast, La is located at the fullerene's center with an ionic interaction; all metals transferred charge to the cage. Furthermore, La@C 36 was found in doublet state and the others preferred the quartet state. To conclude, according to the analysis of aromaticity performed by the NICS(0) iso index, the insertion of none of these metals increase the aromaticity. K E Y W O R D SC36 fullerene, density functional theory calculation, dispersion-corrected, electronic structure, endohedral fullerenes | I N T R O D U C T I O NSince the same year of their discovery, [1] fullerenes have stood out for their capacity [2] of trapping other species (atoms, [3][4][5] molecules, [3][4][5] or clusters [6] ) inside of them; hence, a large number of studies have been done. [3][4][5] The internally doped fullerenes are known as endohedral fullerenes (EFs); being the endohedral metallofullerenes (EMFs) the most studied EFs, formed by C 60 or bigger cages, which contain lanthanide atoms as their endohedral species. [3][4][5][6] The most notable difference between hollow fullerenes and EFs is that the latter can violate the isolated pentagon rule (IPR). [3][4][5][6] IPR establishes that a cage without adjacent pentagonal rings will form the most energetically favorable isomer of a hollow fullerene, however, EFs can violate this rule [7] and several non-IPR endohedral fullerenes have been synthesized. [3][4][5][6] Despite the fact that, theoretically, C 20 is the smallest possible fullerene, [8] its strained structure is not energetically favorable and the ring geometry is preferred [9] ; as a result, C 28 is the smallest fullerene detected in mass spectra. [10] Moreover, other small fullerenes (smaller than C 60 ) have been experimentally obtained [11,12] and some have been predicted to be stable. [13] Particularly, numerous experiments have been done on C 36 in gas phase. [11,12,[14][15][16][17] The HOMO-LUMO gap of several small fullerenes were measured by anion photoelectron spectroscopy. [15] The gap of 0.8 eV, measured for C 36 , agrees with that calculated (below than 0.5 eV) by a density-functional-based tightbinding method, [15] due to the large error bar obtained in the experimental value. [15] Similarly, C 32 , C 44 , and C 50 show large gaps and high stabilities. [15] The D 6h and D 2d isomers (non-IPR) of C 36 have the minimal number of adjacent pentagonal rings among the 15 possible isomers. [18] Both using density functional ...

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C_{36}^{}

and Y@

C_{36}^{}

). However, other EFs with C 36 cage have been studied theoretically X@C 36 (X = He, Li, C, Ti, V, Cr, Mn, Fe, Co, Ni, Cu,

H_{2}^{}

Section: Introductionmentioning

confidence: 99%

Structures, stabilities, and electronic properties of fullerene C₃₆ with endohedral atomic Sc, Y, and La: A dispersion‐corrected DFT study

Miralrio

Sansores

2016

Int J of Quantum Chemistry

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“…[33] A case study on hydrogen filled endohedral fullerenes nH 2 @C 60 and nH 2 @C 70 showed that simple dispersion corrected density functionals yield good results for the energetics of the encapsulation. [34] Concerning rare gas encapsulation into fullerenes, there are already a number of theoretical studies on C 60 available [10], [35][36][37][38][39][40][41][42][43][44][45] (but few on smaller fullerenes [30], [46][47][48][49][50][51] ). For example, Straka and coworkers studied rare gas chemical shifts in fullerenes.…”

Section: Introductionmentioning

confidence: 99%

“…Concerning rare gas encapsulation into fullerenes, there are already a number of theoretical studies on C 60 available , (but few on smaller fullerenes , ). For example, Straka and coworkers studied rare gas chemical shifts in fullerenes .…”

Section: Introductionmentioning

confidence: 99%

A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory

2014

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The most stable fullerene structures from C20 to C60 are chosen to study the energetics and geometrical consequences of encapsulating the rare gas elements He, Ne, or Ar inside the fullerene cage using dispersion corrected density functional theory. An exponential increase in stability is found with increasing number of carbon atoms. A similar exponential law is found for the volume expansion of the cage due to rare gas encapsulation with decreasing number of carbon atoms. We show that dispersion interactions become important with increasing size of the fullerene cage, where Van der Waals forces between the rare gas atom and the fullerene cage start to dominate over repulsive interactions. The smallest fullerenes where encapsulation of a rare gas element is energetically still favorable are He@C48, Ne@C52, and Ar@C58. While dispersion interactions follow the trend Ar > Ne > He inside C60 due to the trend in the rare gas dipole polarizabilities, repulsive forces become soon dominant with smaller cage size and we have a complete reversal for the energetics of rare gas encapsulation at C50.

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“…The time-dependent close-coupling (TDCC) method [6] has been utilized in a series of studies [7][8][9] of the photoionization of endohedral atoms. These studies made use of a square-well model potential to represent the fullerene shell.…”

Section: Introductionmentioning

confidence: 99%

“…These studies made use of a square-well model potential to represent the fullerene shell. Confinement resonance structure is predicted to be present in both the double-photoionization cross section [7] and the single-photoionization-with-excitation cross section [9].…”

Section: Introductionmentioning

confidence: 99%

Sensitivity of cross sections to the diffuseness of the confining potential in time-dependent close-coupling calculations of the double photoionization of He@C60

2013

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Calculations of the photoionization of endofullerenes often use a square-well potential to represent the confining fullerene. The sensitivity of the photoionization cross sections to the form of this model potential is explored here by the use of a diffuse potential. The cross sections for single photoionization with excitation and double photoionization of He@C 60 are found to show damping of the confinement resonance structure as the degree of diffuseness is increased using a commonly adopted well depth of 8.22 eV. For a deeper well depth of 11.00 eV, the double-photoionization cross section is found to be insensitive to the diffuseness of the confining potential, as has also been reported recently for the single photoionization of H@C 60 and Xe@C 60 [Dolmatov, King, and Oglesby, J. Phys. B 45, 105102 (2012)].

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Single photoionization with excitation and double photoionization of He@C₃₆, He@C₆₀and He@C₈₂

Cited by 13 publications

References 39 publications

Structures, stabilities, and electronic properties of fullerene C₃₆ with endohedral atomic Sc, Y, and La: A dispersion‐corrected DFT study

Structures, stabilities, and electronic properties of fullerene C₃₆ with endohedral atomic Sc, Y, and La: A dispersion‐corrected DFT study

A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory

Sensitivity of cross sections to the diffuseness of the confining potential in time-dependent close-coupling calculations of the double photoionization of He@C60

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Single photoionization with excitation and double photoionization of He@C36, He@C60and He@C82

Cited by 13 publications

References 39 publications

Structures, stabilities, and electronic properties of fullerene C36 with endohedral atomic Sc, Y, and La: A dispersion‐corrected DFT study

Structures, stabilities, and electronic properties of fullerene C36 with endohedral atomic Sc, Y, and La: A dispersion‐corrected DFT study

A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory

Sensitivity of cross sections to the diffuseness of the confining potential in time-dependent close-coupling calculations of the double photoionization of He@C60

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Single photoionization with excitation and double photoionization of He@C₃₆, He@C₆₀and He@C₈₂

Structures, stabilities, and electronic properties of fullerene C₃₆ with endohedral atomic Sc, Y, and La: A dispersion‐corrected DFT study

Structures, stabilities, and electronic properties of fullerene C₃₆ with endohedral atomic Sc, Y, and La: A dispersion‐corrected DFT study