Abstract
Ab initio self-consistent field linear combination of atomic orbitals (SCF LCAO) crystal orbital band structure calculations for acetylene-methylacetylene copolymers of different acetylene contents (33.3mol.% and 66.7mol.% respectively) in polymers and the Li-doped systems are reported. The copolymers are derived from trans-polyacetylene by replacing some of the hydrogen atoms with methyl groups. The results are compared with those of polyacetylene (pure and Li doped), and the influence of methyl groups on the band structures is investigated. The charge distributions of the systems on the basis of Mulliken population analysis are discussed. The results agree well with experiment.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
