Theoretical study on gauche-kink in polysilane polymer

Solid State Communications

Volumn 99, Issue 12, 1996, Pages 917-919

  Teramae, Hiroyuki ^a   Matsumoto, Nobuo ^a  

^a NTT Basic Research Laboratories   (Japan)

Author keywords

A. polymers, elastomers, and plastics; A. semiconductors; D. electronic band structure

Indexed keywords

BAND STRUCTURE; CRYSTAL DEFECTS; IONIZATION OF SOLIDS; MOLECULAR STRUCTURE; SEMICONDUCTING POLYMERS; SEMICONDUCTOR DEVICE MODELS; SEMICONDUCTOR QUANTUM WIRES;

EFFECTIVE ELECTRON MASS; GAUCHE KINKS; HARTREE FOCK CALCULATIONS; KOOPMAN IONIZATION POTENTIALS;

POLYSILANES;

EID: 0030244077     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/0038-1098(96)00333-X     Document Type: Article

References (10)

1. Mark, J.E., Allcock, H.R. and West, R., Inorganic Polymers. Prentice Hall, Englewood Cliffs, 1992.
2. Takeda, K., Teramae, H. and Matsumoto, N., J. Am. Chem. Soc. 108, 1986, 8186.
3. For example see, Tachibana, H., Matsumoto, M., Tokura, Y., Morimoto, Y., Yamaguche, A., Koshihara, S., Miller, R.D. and Abe, S., Phys. Rev. B47, 1995, 4363.
4. Teramae, H. and Takeda, K., J. Am. Chem. Soc. 111, 1989, 1281.
5. Matsumoto, N. and Teramae, H., J. Am. Chem. Soc. 113, 1991, 4481.
6. Teramae, H., J. Chem. Phys. 85, 1986, 990.
7. Frisch, M.J., Trucks, G.W., Head-Gordon, M., Gill, P.M.W., Wong, M.M.W., Foresman, J.B., Johnson, B.G., Schlegel, H.B., Robb, M.A., Replogle, E.S., Gomperts, R., Andres, J.L., Raghavachari, K., Binkley, J.S., Gonzalez, C., Martin, R.L., Fox, D., DeFrees, D.J., Baker, J., Stewart, J.J.P. and Pople, J.A., GAUSSIAN92: Revision C. Gaussian Inc., Pittsburgh, 1992.
8. Hehre, W.J., Ditchfield, R., Stewart, R.F. and Pople, J.A., J. Chem. Phys. 52, 1970, 2769.
9. André, J.M., Vercauteren, D.P., Bodart, V.P. and Fripiat, J.C., J. Comput. Chem. 5,1984, 535.
10. Teramae, H. (to be submitted).