Abstract
Quantum chemical calculations were performed to investigate the structural and electronic properties of seven endofullerenes. The interaction energies indicated that all of the chemical species are stable inside the fullerene for each complex. The ionization potential and electron affinity values suggest that the endofullerenes consisting of alkaline earth ions are the most reactive and that the dipole moment decreased according to the following order: Be2+@C60 (4.75) > Mg2+@C60 (3.14) > Ca2+@C60 (2.24) > Li+@C60 (1.26) > Na+@C60 (0.76) > H2O@C60 (0.24) > K+@C60 (0.00 Debye). These results imply that the solubility of endofullerenes in a polar solvent may increase from H2O@C60 to Be2+@C60. The energetic gaps indicate that Be2+@C60 and Mg2+@C60 possess a higher electrical conductivity, and the UV spectra show a shift in the bands to the visible light region. The results of this work may be useful for the development of new endofullerenes.
Highlights
Fullerene (C60), which was discovered in 1985 by Kroto et al, is the third allotropic form of carbon [1]
The stability of the endofullerenes increased in the following order: C60 (−2284.8) > Li+@C60 (−2292.2) > Be2+@C60 (−2298.9) > H2O@C60 (−2361.2) > Na+@C60 (−2446.9) > Mg2+@C60 (−2484.2) > K+@C60 (−2884.5) > Ca2+@C60 (−2961.8)
Chemical species trapped in fullerenes comprise a new class of molecules with interesting properties
Summary
Fullerene (C60), which was discovered in 1985 by Kroto et al, is the third allotropic form of carbon [1]. Other important studies involve the use of C60 derivatives in biological systems [2]-[4], solar cells [5]-[8] and superconductors [9]-[11] Another class of C60 derivatives has been achieved by the encapsulation of small molecules, metals and ions inside the C60 cage. This type of system is known as an endofullerene (nomenclature proposed by Chai et al.) [12]. This representation is referred to as A@Cn, where A and n are the chemical species and the number of carbon atoms, respectively. Other non-metal C60 endofullerenes have been experimentally determined including H2@C60 [19] [20], N2@C60 [21], noble gas [22] [23], and, more recently, H2O@C60 [24]-[26]
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