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01345 am a22001933u 4500 |
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74594 |
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|a dc
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|a Musa, A.
|e author
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|a Saeed, M. A.
|e author
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|a Shaari, A.
|e author
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|a Sahnoun, R.
|e author
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|a Lawal, M.
|e author
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|a Munir, J.
|e author
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|a Linear acenes linked thiophene, electronic and chemical properties: Prospects for molecular organic electronic material
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|b Penerbit UTM Press,
|c 2016.
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|z Get fulltext
|u http://eprints.utm.my/id/eprint/74594/1/AMusa2016_LinearAcenesLlinkedThiopheneElectronic.pdf
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|a We report a theoretical study of linear acene (n=1 to 7) linked thiophene properties functionality. The total ground state and band gap energies, Coulomb potential and nuclear repulsion energy are calculated by DFT, MP2 at B3LYP exchange level of the theory and 6-311G* basis set. The results are in good agreement with the experimental and theoretical values. It is found that the total ground state energy of the system and band gap energy decreases with an increasing number of electrons in the rings. The addition of thiophene molecules tends to improve the electronic and chemical properties of the linear acenes, the material exhibit potential application in the organic molecular electronic material.
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|a en
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|a QC Physics
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