Keywords
adsorption energy
quantum chemistry calculations
How to Cite
Abstract
Ab initio calculations presented in this work are performed to investigate the geometry, interaction energy and bonding properties of binary complexes formed between neutral ethanol and tetracene molecules. Two different geometries were applied for the study. The interaction energies between molecules in the complex posses minimum at the distance of about 3.6 Å among oxygen atom in ethanol and the neighbouring carbon atom of tetracene skeleton.
References
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