eng
Shahid Rajaee Teacher Training University
Journal of Mathematical Nanoscience
2538-2314
2538-2314
2018-06-01
8
1
1
12
10.22061/jmns.2018.3152.1025
721
Edge version of some degree based topological descriptors of graphs
K Pattabiraman
pramank@gmail.com
1
T Suganya
suganyatpr@gmail.com
2
Annamalai University
Annamalai University
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.
http://jmathnano.sru.ac.ir/article_721_76f9f935161be7d7a375c6cb92d1ab3c.pdf
topological index
Line graph
joint graph
eng
Shahid Rajaee Teacher Training University
Journal of Mathematical Nanoscience
2538-2314
2538-2314
2018-06-01
8
1
13
18
10.22061/jmns.2018.3612.1031
828
DFT studies of functionalized carbon nanotubes as nanoadsorbent of a benzimidazole fungicide compound
Masoumeh Ghalkhani
ghalkhani@srttu.edu
1
Maryam Salehi
maryamsalehi.cp42540@gmail.com
2
Javad Beheshtian
j.beheshtian@srttu.edu
3
Department of Chemistry, Faculty of Science, Shahid Rajaee teacher Training University
Shahid Rajaee Teacher Training University
Shahid Rajaee Teacher Training University
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.
http://jmathnano.sru.ac.ir/article_828_0e17cdb53e314a84e0ecb532ebd134d1.pdf
Mercarzole
Adsorption
DFT
Functionalized carbon nanotube
eng
Shahid Rajaee Teacher Training University
Journal of Mathematical Nanoscience
2538-2314
2538-2314
2018-06-01
8
1
19
25
10.22061/jmns.2017.2897.1022
841
On certain degree-based topological indices of armchair polyhex nanotubes
Rachanna Kanabur
rachukanabur@gmail.com
1
RANI CHANNAMMA University, BELAGAVI-591156
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.
http://jmathnano.sru.ac.ir/article_841_139765007c8373caf852053edd24f93a.pdf
Molecular graph
Arithmetic-Geometric index (AG2 index)
SK3 index
Sanskruti index and Armchair polyhex nanotube
eng
Shahid Rajaee Teacher Training University
Journal of Mathematical Nanoscience
2538-2314
2538-2314
2018-06-01
8
1
27
31
10.22061/jmns.2018.3409.1029
842
On dominaton type invariants of regular dendrimer
bünyamin şahin
shnbnymn25@gmail.com
1
abdulgani şahin
agani@agri.edu.tr
2
bayburt university, turkey
ağrı ibrahim çeçen university
In this paper domination number, vertex-edge domination number and edge-vertex domination are calculated for regular dendrimers.
http://jmathnano.sru.ac.ir/article_842_a89094b6886a570f54f31d3302d893fb.pdf
domination
vertex-edge domination
edge-vertex domination
eng
Shahid Rajaee Teacher Training University
Journal of Mathematical Nanoscience
2538-2314
2538-2314
2018-06-01
8
1
33
40
10.22061/jmns.2018.4261.1037
877
Some GAP programs for computing the topological indices
Modjtaba Ghorbani
mghorbani@sru.ac.ir
1
Department of Mathematics, Faculty of Science, Shahid Rajaee Teacher Training University
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.
http://jmathnano.sru.ac.ir/article_877_50ef9523d29e840a2c53166151e9d9d0.pdf
Wiener index
Szeged index
PI index
vertex-PI index
eng
Shahid Rajaee Teacher Training University
Journal of Mathematical Nanoscience
2538-2314
2538-2314
2018-06-01
8
1
41
53
10.22061/jmns.2018.4265.1038
944
On multiplicative degree based topological indices of singlewalled titania nanotubes
Zaryab Hussain
zaryabhussain2139@gmail.com
1
Shumaila Sabar
shumailasabir786@gmail.com
2
Department of Mathematics, University of Central Punjab, Faisalabad-38000, Pakistan.
Department of Mathematics, Government CollegeWomen University Faisalabad, Faisalabad-38000, Pakistan
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.
http://jmathnano.sru.ac.ir/article_944_504f2b1128f8870fbb8c34552ab2e8b0.pdf
Chemical Graph Theory
Titania Nanotubes
Multiplicative Topological Indices
Degree based topological indices