A CHEMICAL APPROACH TO THE ORBITALS OF ORGANIC POLYMERS

被引:91
作者
HOFFMANN, R [1 ]
JANIAK, C [1 ]
KOLLMAR, C [1 ]
机构
[1] CORNELL UNIV, CTR MAT SCI, ITHACA, NY 14853 USA
关键词
D O I
10.1021/ma00013a001
中图分类号
O63 [高分子化学(高聚物)];
学科分类号
070305 ; 080501 ; 081704 ;
摘要
The electronic structure of the prototypical unsaturated and saturated organic polymers polyacetylene and polyethylene is elucidated by a building-up process starting from a linear carbon chain, which is then kinked and finally has one or two hydrogen atoms attached to it. In this process the common features as well as the differences between polyacetylene and polyethylene (semiconductor vs large band gap insulator, unsaturation vs saturation) emerge in a natural way. The emphasis is on bringing together the essential concepts of solid-state physics and simple ideas of chemical bonding. Some topics of special interest, such as bond alternation and solitons in polyacetylene, are also discussed, in as simple and chemical manner as possible.
引用
收藏
页码:3725 / 3746
页数:22
相关论文
共 100 条
[41]   DEPENDENCE OF YOUNG MODULUS OF TRANS-POLYACETYLENE UPON CHARGE-TRANSFER [J].
HONG, SY ;
KERTESZ, M .
PHYSICAL REVIEW LETTERS, 1990, 64 (25) :3031-3034
[42]  
HUCKEL EZ, 1932, PHYS, V76, P626
[43]  
IOHARA K, 1972, POLYM J, V3, P354
[44]   Stability of polyatomic molecules in degenerate electronic states. I. Orbital degeneracy [J].
Jahn, HA ;
Teller, E .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1937, 161 (A905) :220-235
[45]   ABINITIO CALCULATIONS ON THE GROUND-STATE PROPERTIES OF POLYMERS [J].
KARPFEN, A .
PHYSICA SCRIPTA, 1982, T1 :79-87
[46]   ABINITIO STUDIES ON POLYMERS .5. ALL-TRANS-POLYETHYLENE [J].
KARPFEN, A .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (01) :238-245
[47]   ABINITIO STUDIES ON POLYMERS .1. LINEAR INFINITE POLYYNE [J].
KARPFEN, A .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1979, 12 (16) :3227-3237
[48]   CRYSTALLINE-STRUCTURE OF CARBYNE [J].
KASATOCHKIN, VI ;
KORSHAK, VV ;
KUDRYAVTSEV, YP ;
SLADKOV, AM ;
STERENBERG, IE .
CARBON, 1973, 11 (01) :70-72
[49]   AB-INITIO HARTREE-FOCK CRYSTAL ORBITAL STUDIES - ENERGY-BANDS IN POLYENE RECONSIDERED [J].
KERTESZ, M ;
KOLLER, J ;
AZMAN, A .
JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (03) :1180-1186
[50]   ELECTRONIC-STRUCTURE OF POLYMERS [J].
KERTESZ, M .
ADVANCES IN QUANTUM CHEMISTRY, 1982, 15 :161-214