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Shahram Motaghiani and Kavoos Mirabbaszadeh Density functional study of platinum polyyne monomer, oligomer, and polymer: Ground state geometrical and electronic structures International Journal of Quantum Chemistry 113

Version of Record online: 3 JAN 2013 | DOI: 10.1002/qua.24380

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Rigid rod metallopolyynes are the promising candidates for use in organic solar cells. In this work, platinum polyyne oligomers have been studied using density functional theory. The results confirm that low-energy vertical transitions have charge transfer character. Improved exciton transport and higher stability due to the presence of Pt makes such molecules good candidates for photovoltaic applications.

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