Influence of the charge on the volumes of nanoscale cages (carbon and boron-nitridefullerenes, Ge₉^z−Zintl ions, and cubic Fe₄S₄clusters)

Abstract

Influence of the charge on the volumes of nanoscale cages (carbon and boron-nitride fullerenes, Ge 9 z2 Zintl ions, and cubic Fe 4 S 4 clusters)

Polarizability as a landmark property for fullerene chemistry and materials science

“…232 The volumes of C 20 , C 36 , C 60 , and C 70 have been previously studied in comparison with the uncharged states. 233 In all cases, the cage enlarges when positively or negatively charged. However, this trend (expected from common notions) is not typical for mean polarizability, which has the dimension of volume.…”

Anisotropy of Polarizability of Fullerene Higher Adducts for Assessing the Efficiency of Their Use in Organic Solar Cells

“…PBE/3ζ density functional theory method (Priroda program) has been chosen for the study because it is successfully used for theoretical studies of thermodynamics and kinetics of chemical reactions, − IR and NMR spectra, , and voluminous and mechanical properties , of fullerenes and their derivatives. PBE/3ζ method reproduces the measured mean polarizabilities of C 60 and C 70 with high accuracy. , Moreover, it was an effective tool to describe the experimentally known phenomenon of polarizability depression of C 60 higher fluorides …”

H2 + H2O → H4O: Synthesizing Hyperhydrogenated Water in Small-Sized Fullerenes?

“…29 For C 26 , C 28 , and C 30 , the average C−C length increases around 0.037, 0.025, and 0.021 Å at this level of theory. Following the method of dividing the fullerene into several tetrahedrons, 30 the increment of the volume of the fullerene brought by the insertion of H 4 O was also analyzed. As in Table 3, the volumes of these four fullerenes increase by 3.56, 3.20, 2.21, and 2.34 Å 3 .…”