Validity of the weighted HOMO–LUMO energy separation as an index of kinetic stability for fullerenes with up to 120 carbon atoms

Yoshida, Mitsuho; Aihara, Jun‐ichi

doi:10.1039/a807917j

Cited by 87 publications

(62 citation statements)

References 21 publications

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“…The energy gap between the HOMO and LUMO levels is 1.70 eV, 0.03 eV enlarged compared with 1.67 eV of C 60 . From this point of view, N 4 @C 60 seem to be more kinetically stable than C 60 [6,28] .…”

Section: Resultsmentioning

confidence: 91%

Endohedral Complex of Fullerene C60 with Tetrahedral N4, N4@C60

Ren

Liu

2005

Struct Chem

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B3LYP/6-31G(d) hybrid HF/DFT and BLYP/6-31G(d, p) DFT calculations were carried out to determine the structural and electronic properties of the endohedral complex of C 60 with Tetrahedral N 4 (T d N 4 ), N 4 @C 60 . It was demonstrated that N 4 was seated in the center of the fullerene cage and the tetrahedral structure of N 4 is remained in the cage. The formation of this complex is endothermic with inclusion energy of 37.92 kcal/mol. N 4 endohedral doping perturbs the molecular orbitals of C 60 not so much, the calculated HOMO-LUMO gaps, the electron affinity (EA) and the ionizational potential (IP) of N 4 @C 60 are similar to that of C 60 .

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Section: Resultsmentioning

confidence: 91%

Endohedral Complex of Fullerene C60 with Tetrahedral N4, N4@C60

Ren

Liu

2005

Struct Chem

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“…Aihara et al previously reported that T value, i.e., the E g separation multiplied by the number of constituting atoms, is preferred as an index of kinetic stability (we mean stability against all possible chemical reactions and decomposition) of fullerene isomers [36]. They showed that fullerenes with a large T value have large minimum bond resonance energy [37].…”

Section: Resultsmentioning

confidence: 97%

A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages

et al. 2011

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The stability, geometry and electronic structure of the title nanoclusters were compared by using density functional theory (DFT) calculations. Their electrical property analysis showed that the relative magnitude of the HOMO-LUMO gaps (eV) that are average values from the calculated results with five different DFT functionals is as follows: B12N12(7:02)>>Al12N12(4.09)>B12P12(3.80)>Al12P12(3.39). Computing the standard enthalpy and the Gibbs free energy of formation, it was found that the B(12)N(12) structure is thermodynamically stable at 298 K and 1 atmosphere of pressure, while the Al(12)N(12) structure may be stable at low temperatures. Due to positive values of change of enthalpy and entropy of formation for both the B(12)P(12) and Al(12)P(12) clusters, it seems that their formation from the consisting atoms is not spontaneous at any temperature.

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“…In addition, the more significantly the energy gap between the frontier orbitals gets, the more stable the molecular structures are. [43][44][45] As shown in Figure 5, LUMO of 1 are made of π orbitals coming from thiazole ring and p hybrid orbitals of O atoms in the CF 3 SO 3 -anion, similarly, HOMO of 1 are also made of π and sp orbitals from thiazole ring and CF 3 SO 3 -anion, but the electron density distributions are different. The electron density of the thiazole ring is smaller than that of O atoms from the CF 3 SO 3 -anion as drawn in HOMO, whereas the case of LUMO in Figure 5b is opposite.…”

Section: Quantum Mechanical Calculationsmentioning

confidence: 97%