Title : ( First principle study of Lithium impurity effect on energy gap of trans-polyacetylene chain )
Authors: M. R. Benam , A. Keyhannezhada , Nasser Shahtahmassebi , Hadi Arabshahi ,
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Abstract
In this work we have calculated the electronic states of the trans-polyacetylene (t-PA) molecule within the framework of Density Functional Theory (DFT). For this purpose we have used SIESTA code based on the DFT within the Local Density Approximation (LDA). Fully self-consistent Kohn-Sham functional was performed. We used the Ceperley-Alder (CA) form of the exchange-correlation Potential in LDA. Following the above procedures we have calculated Density of State (DOS) of doped t-PA chain. Our results show that, as expected, the energy gap
Keywords
, Polyacetylene, Density Functional Theory, Density Of State, Pseudopotential.
@article{paperid:1024784,
author = {M. R. Benam and A. Keyhannezhada and Shahtahmassebi, Nasser and Arabshahi, Hadi},
title = {First principle study of Lithium impurity effect on energy gap of trans-polyacetylene chain},
journal = {International Journal of Engineering Research and Applications},
year = {2011},
volume = {1},
number = {4},
month = {December},
issn = {2248-9622},
pages = {2124--2126},
numpages = {2},
keywords = {Polyacetylene; Density Functional Theory; Density Of State; Pseudopotential.},
}
%0 Journal Article
%T First principle study of Lithium impurity effect on energy gap of trans-polyacetylene chain
%A M. R. Benam
%A A. Keyhannezhada
%A Shahtahmassebi, Nasser
%A Arabshahi, Hadi
%J International Journal of Engineering Research and Applications
%@ 2248-9622
%D 2011
