Harary Index of Zigzag Polyhex Nanotorus

نویسنده

  • MEHDI ELIASI
چکیده

One of considerable topics in chemistry is surveying the quantitative structure-property relationship between the structure of a molecule and chemical, physical and biological properties of it(QSPR). For this purpose, the form of molecule must be coded according to numbers. A common method, for coding the molecule structure, is to assign a graph to the molecule, where the vertices are atoms of molecule and edges are chemical bonds between the atoms. According to this graph, we can assign various numeral values (topological indices), polynomials, matrices and extra to the molecules which are usually invariant under automorphism of graphs (See [1-3]). A novel topological index for the characterization of chemical graphs, derived from the reciprocal distance matrix and named the Harary index in honor of Professor Frank Harary, has independently been defined by Plavšić et al. [4] and Ivanciuc et al. [5] in 1993. The Harary index and the related indices have shown a modest success in structure-property correlations,[3-8] but the use of these indices in combination with other descriptors appears to be very efficacious in improving the QSPR models[8]. For nanotubes and nanotorus, the big size of corresponding graphs makes the calculations complicated. Diudea [9-13] was the first chemist which considered the problem of computing topological indices of nanostructures. Various topological indices have been calculated for these molecules up to this time [13-22]. In this paper, we represent a calculation for Harary index of G=H [p,q], an zigzag polyhex nanotorus. 6 C

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Hosoya polynomial of zigzag polyhex nanotorus

Abstract: The Hosoya polynomial of a molecular graph G is defined as ∑ ⊆ = ) ( } , { ) , ( ) , ( G V v u v u d G H λ λ , where d(u,v) is the distance between vertices u and v. The first derivative of H(G,λ) at λ = 1 is equal to the Wiener index of G, defined as ∑ ⊆ = ) ( } , { ) , ( ) ( G V v u v u d G W . The second derivative of ) , ( 2 1 λ λ G H at λ = 1 is equal to the hyper-Wiener index, d...

متن کامل

On the Symmetry of a Zig-Zag and an Armchair Polyhex Carbon Nanotorus

A Euclidean graph associated with a molecule is defined by a weighted graph with adjacency matrix M = [dij], where for i≠j, dij is the Euclidean distance between the nuclei i and j. In this matrix dii can be taken as zero if all the nuclei are equivalent. Otherwise, one may introduce different weights for distinct nuclei. The aim of this paper is to compute the automorphism group of the Euclide...

متن کامل

On the Edge and Total GA Indices of Nanotubes

The total version of geometric–arithmetic (GA) index of graphs is introduced based on the end-vertex degrees of edges of their total graphs. In this paper, the total GA index is computed for zigzag polyhex nanotubes by using some results on GA index and mentioned nanotubes. Also, we compute the edge GA index for the subdivision graphs of TUC C (R) and TUAC [p',q'] nanotubes. 4 8 6

متن کامل

Topological relationship between electric quadrupole, hexadecapole moments, energy and Padmakar–Ivan index in armchair polyhex nanotubes TUVC6[2p,q]

The electric quadrupole, hexadecapole moments, energy (kJmol -1) for some armchair polyhex carbon nanotubes TUVC6[2p,q] are performed by Beck-Lee-Yang-Parr [B3LYP] on 3-21G basis set using the standard procedure indices GAUSSIAN 98, then the Padmakar-Ivan (PI) index of TUVC6[2p,q] nanotubes in the terms of their circumference (2p) and lengh (q) is calculated and the relationships between the Pa...

متن کامل

Nordhaus-Gaddum type results for the Harary index of graphs

The emph{Harary index} $H(G)$ of a connected graph $G$ is defined as $H(G)=sum_{u,vin V(G)}frac{1}{d_G(u,v)}$ where $d_G(u,v)$ is the distance between vertices $u$ and $v$ of $G$. The Steiner distance in a graph, introduced by Chartrand et al. in 1989, is a natural generalization of the concept of classical graph distance. For a connected graph $G$ of order at least $2$ ...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2009