A study on the aromaticity and kinetic stability of fullerene C₃₈isomers and their molecular ions

Transport Properties with Multiple Functions of Fe@C60‐GNR Single Molecule

“…Understanding the intrinsic transport properties of molecular-based devices can provide powerful design guidelines to control device performance, such as the conductivity, the spinpolarized transmission, the negative differential resistance (NDR) character and so forth. [81][82][83] In this study, we combine all the above ingredients to design four novel single molecular electrical devices on the basis of Fe@C 60 -GNR. The transport properties of these devices are investigated by means of DFT and nonequilibrium Green's function (NEGF) calculations.…”

On the 13C‐NMR chemical shift anisotropy patterns and aromatic character in strained fullerenes: Computational analysis of D6h/D2d‐C36 fullerene

“…C 36 is the first stable hollow fullerene composed of a small number of carbon atoms to be characterized, produced by Zettl and co‐workers, [ 15,16 ] which exhibits an enhanced curved π‐system, allowing us to study the characteristics of strained fullerenes as given by low‐nuclear cages. [ 17–25 ] Recently, C 36 has served to evaluate the spin gap in supramolecular complexes [ 26 ] and the role of symmetry breaking in a single‐determinant representation of the electronic structure quantifying the role of electronic correlation [ 27 ] by the Lee group. In addition, Song and coworkers extended the studies of C 36 to the characterization of several isomers by simulating their X‐ray photoelectron spectroscopy and near‐edge X‐ray absorption fine‐structure spectra, through density functional theory, [ 28 ] as a relevant approach toward the estimation of expected patterns for the characterization of molecular structures of smaller and medium‐sized fullerenes.…”