Electronic Properties of Möbius Systems
نویسنده
چکیده
In two recent publications [1] Graovac and Trinajstic developed the graph-theoretical description of the Möbius-type conjugated systems. For the role which the Möbius strip concept plays in the chemistry of annulenes and in the theory of the electrocyclic closures, see [1] and the papers cited therein. Möbius graphs differ from simple molecular graphs (also called [1] Hückel graphs) in having an edge of weight — 1. We shall denote this edge by epq and the two incident vertices by p and q. The adjacency matrix A — |[ Ay || of a Möbius graph is then defined by
منابع مشابه
Electronic Properties of Topological Materials: Optical Excitations in Möbius Conjugated Polymers
Electronic structures and optical excitations in Möbius conjugated polymers are studied theoretically. Periodic and Möbius boundary conditions are applied to the tight binding model of poly(para-phenylene), taking exciton effects into account. We discuss that oligomers with a few structural units are more effective than polymers for observations of effects of discrete wave numbers that are shif...
متن کاملمطالعه عددی چگالی حالتها و رسانندگی الکترونی یک سیم مولکولی در حضور یک عامل خارجی
There is a great interest in the electronic properties of conjugated polymers. Numerous works on the electronic and conduction properties of single-chain conjugated polymers have been published. From an electronic conduction point of view, these systems are quasi-one dimensional. The aim of this paper is to try to investigate corresponding properties in conducting polymers in higher of one-di...
متن کاملTheoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers
With the aim of exploring the electronic and optical properties of some interesting conductive copolymers in view of potential applications, a regular oligomer systems made of aniline and three reference heterocyclic compounds (pyrrole, thiophene and furan) are studied using density functional theory (DFT) and time dependent density functional theory (TDDFT) calculations at B3LYP/6-31+G(d,p) le...
متن کاملMöbius Iterated Function Systems
Iterated function systems have been most extensively studied when the functions are affine transformations of Euclidean space and, more recently, projective transformations on real projective space. This paper investigates iterated function systems consisting of Möbius transformations on the extended complex plane or, equivalently, on the Riemann sphere. The main result is a characterization, i...
متن کاملA Comparative DFT Study on Structural and Electronic Properties of C24 and Some of Its Derivatives: C12B6N6, B6N6C12 and B12N12
The structural stabilities, geometry and electronic properties of C24 and some its heterofullerenederivatives are compared at the B3LYP/6-311-EFG**//B3LYP/6-31+G* level of theory. Vibrationalfrequency calculations show that all the systems are true minima. The calculated binding energies ofheterofullerenes show C24 as the, most stable fullerenes by 9.03eV/atom. While decreasing bindingenergy in...
متن کامل