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On the electronic structure of periodic polyglycine
Author(s) -
Kertéasz Miklóas,
Koller Jožke,
Ažkman Andrej
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180717
Subject(s) - conduction band , ab initio , condensed matter physics , thermal conduction , band gap , crystal (programming language) , electronic band structure , electronic structure , point (geometry) , chemistry , materials science , physics , quantum mechanics , electron , computer science , mathematics , geometry , programming language
Ab initio Hartree‐Fock crystal orbital calculations on periodic polyglycine models indicate that ( 1 ) the energy gaps are too large for intrinsic semiconduction and ( 2 ) the drift mobilities and mean free paths are on the borderline of the band conduction. These calculations, together with recent Hall‐mobility measurements, point toward the need of considering alternative (hopping) conduction mechanisms.