Title :
Density-functional based tight-binding calculations on thiophene polymorphism
Author :
Widany, J. ; Daminelli, G. ; Di Carlo, A. ; Lugli, P.
Author_Institution :
Dept. of Electron. Eng., Univ. of Rome Tor Vergata, Italy
Abstract :
In this work we present the results of density-functional based tight-binding (DFTB) calculations on the inter-molecular interaction of the following thiophene crystals: /spl beta/-tetramethyl-quaterthiophene (TM4T), monoclinic and triclinic /spl beta/-tetra(methylsulphanyl)-quaterthiophene (TMS4T), and monoclinic and triclinic /spl beta/-tetramethyl-sexithiophene (TM6T).
Keywords :
density functional theory; electronic structure; organic compounds; polymorphism; tight-binding calculations; /spl beta/-tetra(methylsulphanyl)-quaterthiophene; /spl beta/-tetramethyl-quaterthiophene; /spl beta/-tetramethyl-sexithiophene; TM4T; TM6T; TMS4T; conjugated organic oligomer; density functional tight binding model; electronic properties; intermolecular interactions; monoclinic crystal; structural properties; thiophene polymorphism; triclinic crystal; Charge transfer; Chemicals; Crystalline materials; Crystals; Hydrogen; Linear discriminant analysis; Optoelectronic devices; Polymers; Stability; Tuning;
Conference_Titel :
Computational Electronics, 2000. Book of Abstracts. IWCE Glasgow 2000. 7th International Workshop on
Conference_Location :
Glasgow, UK
Print_ISBN :
0-85261-704-6
DOI :
10.1109/IWCE.2000.869963
