Computational structural, electronic and optical properties of the palmitic acid in its C form

In this work, we report a theoretical study of the structural, electronic, and optical properties of palmitic acid crystal in its C form under DFT calculations level. Palmitic acid is a fatty acid that constitutes the large majority of vegetable oils with recognized potential applications in medicin...

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Veröffentlicht in:	Journal of molecular modeling 2021-05, Vol.27 (5), p.145-145, Article 145
Hauptverfasser:	Santos, J. G. S., Macedo-Filho, A., Silva, A. M., de Sousa, F. F., Caetano, E. W. S., da Silva, M. B., Freire, V. N.
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Sprache:	eng
Schlagworte:	Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Cosmetics Crystal structure Energy gap Fatty acids Molecular Medicine Optical properties Optoelectronic devices Original Paper Palmitic acid Theoretical and Computational Chemistry Vegetable oils Wide bandgap semiconductors
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container_title	Journal of molecular modeling
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creator	Santos, J. G. S. Macedo-Filho, A. Silva, A. M. de Sousa, F. F. Caetano, E. W. S. da Silva, M. B. Freire, V. N.
description	In this work, we report a theoretical study of the structural, electronic, and optical properties of palmitic acid crystal in its C form under DFT calculations level. Palmitic acid is a fatty acid that constitutes the large majority of vegetable oils with recognized potential applications in medicine, pharmaceuticals, cosmetics technology, foods, and fuel. As a main result, we have found that the electronic bandstructure reveals an indirect gap given by 3.713 eV ( E → B and E →Γ), as a main bandgap, while the secondary bandgaps found were 4.175 eV ( γ 1 →Γ) and 4.172 eV ( γ 2 → B ). It behaves like a wide bandgap semiconductor, which points to potential applications in optoelectronic devices.
doi_str_mv	10.1007/s00894-021-04752-x
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subjects	Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Cosmetics Crystal structure Energy gap Fatty acids Molecular Medicine Optical properties Optoelectronic devices Original Paper Palmitic acid Theoretical and Computational Chemistry Vegetable oils Wide bandgap semiconductors
title	Computational structural, electronic and optical properties of the palmitic acid in its C form
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