Abstract
A crystal-orbital calculation on the three-dimensional TTF-TCNQ crystal has been carried out in the Hartree-Fock all-valence electron approximation using the CRYSTAL92 routine package. The expected quasi-one-dimensional metal nature of the TTF-TCNQ band structure along the direction of TTF and TCNQ infinite stacks alignment has been reproduced. The charge transfer between TTF and TCNQ has been calculated to be of 0.57 e.
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.
