Chemical Properties of Lithium Cluster (Lix, x = 2–8) on Stone–Wales Defect Graphene Sheet: A DFT Study

2020 ◽  
Vol 124 (13) ◽  
pp. 7229-7237 ◽  
Author(s):  
Agnes Lincy Arokiyanathan ◽  
Nandhini Panjulingam ◽  
Senthilkumar Lakshmipathi
Keyword(s):  
Graphene Sheet ◽  
Chemical Properties ◽  
Dft Study ◽  
Wales Defect ◽  
Lithium Cluster

scholarly journals Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects

2014 ◽  
Vol 2 (33) ◽  
pp. 13723-13737 ◽  
Author(s):  
Danny E. P. Vanpoucke ◽  
Patrick Bultinck ◽  
Stefaan Cottenier ◽  
Veronique Van Speybroeck ◽  
Isabel Van Driessche
Keyword(s):  
Oxidation State ◽  
Chemical Properties ◽  
Dft Study ◽  
Leading Term ◽  
At Will ◽  
And Chemical Properties ◽  
Aliovalent Doping

Doping of ceria allows one to tune the mechanical and chemical properties of ceria at will, though the induced vacancies often contribute to the leading term of these modifications.

Prediction, and physic-chemical properties of (TiO2) n = 15–20 clusters and their possible catalytic application: A DFT study

2019 ◽  
Vol 162 ◽  
pp. 228-235 ◽  
Author(s):  
A. Bautista Hernández ◽  
W. Ibarra Hernández ◽  
A.A. Peláez Cid ◽  
J.H. Camacho García ◽  
M. Salazar Villanueva
Keyword(s):  
Chemical Properties ◽  
Dft Study ◽  
Catalytic Application

scholarly journals Computation of certain topological coindices of graphene sheet and C4C8(S) nanotubes and nanotorus

2019 ◽  
Vol 4 (2) ◽  
pp. 455-468 ◽  
Author(s):  
Melaku Berhe ◽  
Chunxiang Wang
Keyword(s):  
Graphene Sheet ◽  
Biological Activities ◽  
Chemical Properties ◽  
Quantitative Structure Activity Relationship ◽  
Topological Indices ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Property Relationship ◽  
Relationship Of ◽  
The Relationship

AbstractTopological indices are widely used for quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR). Topological coindices are topological indices that considers the non adjacent pairs of vertices. Here, we consider the following five well-known topological coindices: the first and second Zagreb coindices, the first and second multiplicative Zagreb coindices and the F-coindex. By using graph structural analysis and derivation, we study the above-mentioned topological coindices of some chemical molecular graphs that frequently appear in medical, chemical, and material engineering such as graphene sheet and C4C8(S) nanotubes and nanotorus and obtain the computation formulae of the coindices of these graphs. Furthermore, we analyze the results by MATLAB and obtain the relationship of the coindices which they describe the physcio-chemical properties and biological activities.

DFT STUDY OF THE INTERACTION BETWEEN H2 AND Pd-DECORATED GRAPHENE SHEET

2009 ◽  
Author(s):  
I. LÓPEZ-CORRAL ◽  
E. GERMÁN ◽  
G. P. BRIZUELA ◽  
M. A. VOLPE
Keyword(s):  
Graphene Sheet ◽  
Dft Study
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