The Geometric Structure of Deformed Nanotubes and the Topological Coordinates
نویسندگان
چکیده
After summarizing the harmonic approach to topological coordinates and the null space embedding of graphs, three-coordinated tiling of the plane by hexagons, pentagons, and heptagons are presented and used for the construction of tubular, toroidal, and helical carbon structures. Physically realistic 3D geometries are formed from the corresponding adjacency matrices, and the final structure was obtained with the help of Brenner-potential based molecular mechanics methods.
منابع مشابه
Use of Structure Codes (Counts) for Computing Topological Indices of Carbon Nanotubes: Sadhana (Sd) Index of Phenylenes and its Hexagonal Squeezes
Structural codes vis-a-vis structural counts, like polynomials of a molecular graph, are important in computing graph-theoretical descriptors which are commonly known as topological indices. These indices are most important for characterizing carbon nanotubes (CNTs). In this paper we have computed Sadhana index (Sd) for phenylenes and their hexagonal squeezes using structural codes (counts). Sa...
متن کاملTopological 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 کاملAnalytical quantum current modeling in GNSFET
Carbon nanoscrolls (CNSs) belong to the same class of carbon-based nanomaterialsas carbon nanotubes. As a new category of quasi one dimensional material Graphene Nanoscroll (GNS) has captivated the researchers recently because of its exceptional electronic properties like having large carrier mobility. GNS shape has open edges and no caps unlike Single Wall Nanotubes (SWNTs) which are wou...
متن کاملSome topological indices of graphs and some inequalities
Let G be a graph. In this paper, we study the eccentric connectivity index, the new version of the second Zagreb index and the forth geometric–arithmetic index.. The basic properties of these novel graph descriptors and some inequalities for them are established.
متن کاملA representation for some groups, a geometric approach
In the present paper, we are going to use geometric and topological concepts, entities and properties of the integral curves of linear vector fields, and the theory of differential equations, to establish a representation for some groups on $R^{n} (ngeq 1)$. Among other things, we investigate the surjectivity and faithfulness of the representation. At the end, we give some app...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Journal of chemical information and computer sciences
دوره 43 2 شماره
صفحات -
تاریخ انتشار 2003