Structure and properties of non-classical polymers II. Band structure and spin densities |
| |
Authors: | Nikolai Tyutyulkov Oskar E Polansky Peter Schuster Stojan karabunarliev Christo I Ivanov |
| |
Institution: | (1) Institute of Organic Chemistry, Academy of Sciences, 1113 Sofia, Bulgaria;(2) Max-Planck-Institut für Strahlenchemie, D-4330 Mülheim a.d. Ruhr, Federal Republic of Germany;(3) Institut für Theoretische Chemie der Universität, A-1090 Wien, Austria |
| |
Abstract: | Theoretical investigation of the band structure of three types of nonclassical polymers, namely alternant (one- and two-dimensional), nonalternant and heteroatomic, are carried out. Although polyradicals, these polymers have a considerable delocalization energy which may determine their relative stability.The spin-density distribution of the alternant type of non-classical polymers corresponds to a ferrimagnetic ground state at 0 K.The non-classical polymers represent a new class of organic systems as their band structure and magnetic properties essentially differ from those of common polymers. |
| |
Keywords: | Nonclassical polymers band structure of " target="_blank">gif" alt="sim" align="MIDDLE" BORDER="0"> cassification and spin densities of " target="_blank">gif" alt="sim" align="MIDDLE" BORDER="0"> |
本文献已被 SpringerLink 等数据库收录! |