Fengdi Wang

Electronic structures and nonlinear optical properties of highly deformed halofullerenes C3v C60F18 and D3d C60Cl30

Electronic structures and nonlinear optical properties of two highly deformed halofullerenes C3v C60F18 and D3d C60Cl30 have been systematically studied by means of density functional theory. The large energy gaps (3.62 and 2.61 eV) between the highest occupied and lowest unoccupied molecular orbitals (HOMOs and LUMOs) and the strong aromatic character (with nucleus‐independent chemical shifts varying from −15.08 to −23.71 ppm) of C60F18 and C60Cl30 indicate their high stabilities. Further investigations of electronic property show that C60F18 and C60Cl30 could be excellent electron acceptors for potential photonic/photovoltaic applications in consequence of their large vertical electron affinities. The density of states and frontier molecular orbitals are also calculated, which present that HOMOs and LUMOs are mainly distributed in the tortoise shell subunit of C60F18 and the aromatic [18] trannulene ring of C60Cl30, and the influence from halogen atoms is secondary. In addition, the static linear polarizability

Thermochemical stabilities, electronic structures, and optical properties of C56X10 (X = H, F, and Cl) fullerene compounds

\left\langle \alpha \right\rangle

Structural stability and electronic property of C68X4 (X = H, F, and Cl) fullerene compounds

and second‐order hyperpolarizability

Theoretical design and simulation of supramolecular polymer unit based on multiple hydrogen bonds.

\left\langle \gamma \right\rangle

Reversible adsorption/desorption of the formaldehyde molecule on transition metal doped graphene by controlling the external electric field: first-principles study

of C60F18 and C60Cl30 are calculated using finite‐field approach. The values of

From pure C36 fullerene to cagelike nanocluster: a density functional study

\left\langle \alpha \right\rangle

High-capacity hydrogen storage of Na-decorated graphene with boron substitution: First-principles calculations

and

Li-decorated porous graphene as a high-performance hydrogen storage material: A first-principles study

\left\langle \gamma \right\rangle

Adsorption of phosgene molecule on the transition metal-doped graphene: First principles calculations

for C60F18 and C60Cl30 molecules are significantly larger than those of C60 because of their lower symmetric structures and high delocalization of π electrons.

Electric-field controlled capture or release of phosgene molecule on graphene-based materials: First principles calculations

Stimulated by the recent isolation and characterization of C56Cl10 chlorofullerene (Tan et al., J Am Chem Soc 2008, 130, 15240), we perform a systematic study on the geometrical structures, thermochemistry, and electronic and optical properties of C56X10 (X = H, F, and Cl) on the basis of density functional theory (DFT). Compared with pristine C56, the equatorial carbon atoms in C56X10 are saturated by X atoms and change to sp3 hybridization to release the large local strains. The addition reactions C56 + 5X2 → C56X10 are highly exothermic, and the optimal temperature for synthesizing C56X10 should be ranged between 500 and 1000 K. By combining 10 X atoms at the abutting pentagon vertexes and active sites, C56X10 molecules exhibit large energy gaps between the highest occupied and lowest unoccupied molecular orbitals (from 2.84 to 3.00 eV), showing high chemical stabilities. The C56F10 and C56Cl10 could be excellent electron acceptors for potential photonic/photovoltaic applications in consequence of their large vertical electron affinities. The density of states is also calculated, which suggest that the frontier molecular orbitals of C56X10 are mainly from the carbon orbitals of two separate annulene subunits, and the contributions derived from X atoms are secondary. In addition, the ultraviolet–visible spectra and second‐order hyperpolarizabilities of C56X10 are calculated by means of time‐dependent DFT and finite field approach, respectively. Both the average static linear polarizability 〈α〉 and second‐order hyperpolarizability 〈γ〉 of these compounds are larger than those of C60 due to lower symmetric structures and high delocalization of π electron density on the two separate annulene subunits.