Ke-He Su

Mechanical and electronic properties of endofullerene Ne@C60 studied via structure distortions

Elastic, strength, electronic properties and vibrational spectra of Ne@C60 (I h) in its ground electronic state (X 1Ag) were investigated with density functional theory at B3PW91/6-31G level via structure distortions. The elastic properties were obtained from the potential energy curves (PECs) in all of the five independent distortional directions of the molecule with symmetries of 1. D 5d, 2. D 3d, 3. D 2h, 4. C 2h(1) and 5. C 2h(2). PECs were examined where the structure of Ne@C60 was destroyed. The necessary energies to destroy the structure were thus obtained, which illuminated the stability of Ne@C60. PECs were found to be anisotropic and were accurately fitted to polynomials. Elongations in the direction of D 5d and compression in D 2h encountered potential energy surface cross-linkages, which might be considered as a single electron pump for further application in the design of single electron devices. Time-dependent B3PW91/6-31G analysis predicted significant electronic spectra changes associated with structure distortions. Similarities and differences of the properties were compared with those in C60 and He@C60.

DENSITY FUNCTIONAL THEORY STUDY OF STRUCTURE AND ELECTRIC PROPERTIES OF POLY(VINYLIDENE CYANIDE TETRAFLUOROETHYLENE) COPOLYMER ULTRATHIN FILM

The geometry, energy, internal rotation barrier, vibrational spectra, dipole moments, and molecular polarizabilities of poly(vinylidene cyanide‐tetrafluoroethylene) (P(VDCN‐TeFE)) of α‐ and β‐chain models were studied with density functional theory at B3PW91/6‐31G(d) level. The effects of chain length and the tetrafluoroethylene (TeFE) content on the copolymer chain stabilities, conformations, electric properties, and vibrational spectra were examined and compared with those of the poly(vinylidene fluoride‐tetrafluoroethylene) (P(VDF‐TeFE)) copolymer and the polyvinylidene cyanide (PVDCN) homopolymer to explore whether the ultrathin film of P(VDCN‐TeFE) possesses an expected good piezoelectricity or not. The results show that the β‐conformation is more stable than the α‐conformation, the β→α transition is more difficult, and the α→β transition is easier in the copolymer than those in the homopolymer, predicting that a good piezoelectricity in the copolymer is hopeful. The contribution of average dipole moment per monomer unit in the β‐chain is affected by the chain curvature and VDCN content. The alternate P(VDCN‐TeFE) with 50 mol% TeFE has better piezoelectric properties than the alternate P(VDF‐TeFE). The mean polarizability decreases with increasing TeFE content. This work also predicted some characteristic vibrational modes that may be used in identification of the α‐ and β‐P(VDCN‐TeFE) with different TeFE content.