Shahid Rajaee Teacher Training University
Journal of Mathematical Nanoscience
2538-2314
8
1
2018
06
01
Edge version of some degree based topological descriptors of graphs
1
12
EN
K
Pattabiraman
Annamalai University
pramank@gmail.com
T
Suganya
Annamalai University
suganyatpr@gmail.com
10.22061/jmns.2018.3152.1025
In this paper, we study the edge version of some degree based topological indices such as general sum-connectivity index, Randic index, inverse sum indeg index, symmetric division deg index, augmenting Zagreb index and harmonic polynomial for joint graphs and certain graph operations.
topological index,Line graph,joint graph
http://jmathnano.sru.ac.ir/article_721.html
http://jmathnano.sru.ac.ir/article_721_76f9f935161be7d7a375c6cb92d1ab3c.pdf
Shahid Rajaee Teacher Training University
Journal of Mathematical Nanoscience
2538-2314
8
1
2018
06
01
DFT studies of functionalized carbon nanotubes as nanoadsorbent of a benzimidazole fungicide compound
13
18
EN
Masoumeh
Ghalkhani
Department of Chemistry, Faculty of Science, Shahid Rajaee teacher Training University
ghalkhani@srttu.edu
Maryam
Salehi
Shahid Rajaee Teacher Training University
maryamsalehi.cp42540@gmail.com
Javad
Beheshtian
Shahid Rajaee Teacher Training University
j.beheshtian@srttu.edu
10.22061/jmns.2018.3612.1031
Using density functional theory calculations, we investigated properties of a functionalized carbon nanotube with one mercarzole molecule as a benzimidazole fungicide. Three different configurations are possible depending on the type of functional group used in the structure of mercarzole. We investigated different electronic properties for these configurations such as adsorption energy, band gap energy and charge transfer effects. As a consequence of structural properties the adsorption height and the most stable adsorption configuration are also discussed. It has been found that a mercarzole molecule is adsorbed on the tube surface with adsorption energies in the range of −0.01 to −0.67 eV, and their relative magnitude order is found as follows: imin group > ester group > amin group. Obtained results reveal important features of the adsorption mechanism of mercarzole molecules onto the functionalized carbon nanotubes. This study can be used in farming researches in order to improving cultivation and wellbeing human.
Mercarzole,Adsorption,DFT,Functionalized carbon nanotube
http://jmathnano.sru.ac.ir/article_828.html
http://jmathnano.sru.ac.ir/article_828_0e17cdb53e314a84e0ecb532ebd134d1.pdf
Shahid Rajaee Teacher Training University
Journal of Mathematical Nanoscience
2538-2314
8
1
2018
06
01
On certain degree-based topological indices of armchair polyhex nanotubes
19
25
EN
Rachanna
Kanabur
RANI CHANNAMMA University, BELAGAVI-591156
rachukanabur@gmail.com
10.22061/jmns.2017.2897.1022
Recently [18], Shigehalli and Kanabur have introduced two new topological indices namely, AG2 index and SK3 index. Hosamani [14], has studied a novel topological index, namely the Sanskruti index S (G) of a molecular graph G. In this paper, formula for computing the armchair polyhex nanotube TUAC6 [m, n] family is given.
Molecular graph,Arithmetic-Geometric index (AG2 index),SK3 index,Sanskruti index and Armchair polyhex nanotube
http://jmathnano.sru.ac.ir/article_841.html
http://jmathnano.sru.ac.ir/article_841_139765007c8373caf852053edd24f93a.pdf
Shahid Rajaee Teacher Training University
Journal of Mathematical Nanoscience
2538-2314
8
1
2018
06
01
On dominaton type invariants of regular dendrimer
27
31
EN
bünyamin
şahin
bayburt university, turkey
shnbnymn25@gmail.com
abdulgani
şahin
ağrı ibrahim çeçen university
agani@agri.edu.tr
10.22061/jmns.2018.3409.1029
In this paper domination number, vertex-edge domination number and edge-vertex domination are calculated for regular dendrimers.
domination,vertex-edge domination,edge-vertex domination
http://jmathnano.sru.ac.ir/article_842.html
http://jmathnano.sru.ac.ir/article_842_a89094b6886a570f54f31d3302d893fb.pdf
Shahid Rajaee Teacher Training University
Journal of Mathematical Nanoscience
2538-2314
8
1
2018
06
01
Some GAP programs for computing the topological indices
33
40
EN
Modjtaba
Ghorbani
Department of Mathematics, Faculty of Science, Shahid Rajaee Teacher Training University
mghorbani@sru.ac.ir
10.22061/jmns.2018.4261.1037
A topological index is a numerical invariant associated with a chemical graph. In this paper we introduce some GAP programs for computing well-known topological indices.
Wiener index,Szeged index,PI index,vertex-PI index
http://jmathnano.sru.ac.ir/article_877.html
http://jmathnano.sru.ac.ir/article_877_50ef9523d29e840a2c53166151e9d9d0.pdf
Shahid Rajaee Teacher Training University
Journal of Mathematical Nanoscience
2538-2314
8
1
2018
06
01
On multiplicative degree based topological indices of singlewalled titania nanotubes
41
53
EN
Zaryab
Hussain
0000-0002-9218-7735
Department of Mathematics, University of Central Punjab, Faisalabad-38000, Pakistan.
zaryabhussain2139@gmail.com
Shumaila
Sabar
Department of Mathematics, Government CollegeWomen University Faisalabad, Faisalabad-38000, Pakistan
shumailasabir786@gmail.com
10.22061/jmns.2018.4265.1038
Let G be a graph, the distance d(u,v) between two vertices u and v of G is the minimum length of the paths connecting them. The aim of this paper is computing the distance matrix of infinite familiy of fullerene graph A10n.
Chemical Graph Theory,Titania Nanotubes,Multiplicative Topological Indices,Degree based topological indices
http://jmathnano.sru.ac.ir/article_944.html
http://jmathnano.sru.ac.ir/article_944_504f2b1128f8870fbb8c34552ab2e8b0.pdf