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

J G S Santos,F F De Sousa,A M Silva,A Macedo-Filho,E W S Caetano,M B Da Silva,V N Freire

doi:10.1007/s00894-021-04752-x

Abstract

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 andE→Γ), as a main bandgap, while the secondary bandgaps found were 4.175 eV (γ1→Γ) and 4.172 eV (γ2→B). It behaves like a wide bandgap semiconductor, which points to potential applications in optoelectronic devices.

Highlights

Fatty acids have attracted the attention of the scientific community
We found theoretical results less than experimental measures, which occurs due to Local Density Approximation (LDA) calculations overestimate the bond forces among the atoms, obtaining smaller bond length and cell volume comparing to experimental measures
Regarding the unit cell parameters, major deviation corresponding to parameter around 35.2%, suggesting that such direction is flexible due to the hydrogen bond located among the adjacent planes of the palmitic acid molecule

Summary

Introduction

Fatty acids have attracted the attention of the scientific community Due to their fundamental properties, it has potential application in the medicine, pharmaceuticals, cosmetics technology, foods, and fuel fields [1,2,3,4,5,6,7,8], which requires great efforts to synthesize and characterize fatty acid crystals through experimental techniques. In this context, from an experimental or theoretical point of view, there is a fundamental importance to obtain better potentialities and overall properties comprehension of such structure [9,10,11,12,13,14,15]. The hydrocarbons chains vary from 4 to 36 carbons, differing only by the number of carbon atoms in their chains [16]

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Results

Conclusion