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7 - Amino Acid Anhydrous Crystals

Published online by Cambridge University Press:  21 January 2021

Eudenilson L. Albuquerque
Affiliation:
Universidade Federal do Rio Grande de Norte
Umberto L. Fulco
Affiliation:
Universidade Federal do Rio Grande de Norte
Ewerton W. S. Caetano
Affiliation:
Instituto Federal de Educação, Ciência e Tecnologia do Ceará
Valder N. Freire
Affiliation:
Universidade Federal do Ceará
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Summary

Density functional theory computations within the local density approximation and generalized gradient approximation, in pure form and with dispersion correction, were carried out to investigate the structural, electronic, and optical properties of several amino acid anhydrous crystals. The electronic (band structure and density of states) and optical absorption properties were used to interpret the light absorption measurements performed at room temperature. Mulliken and Hirshfeld population analysis were also performed to assess the degree of charge polarization in the zwitterion state of some amino acid molecules in the DFT converged crystal. Different dielectric function profiles obtained for some of the most important symmetry directions also demonstrate the optical anisotropy of the amino acid anhydrous crystals. The infrared absorption and Raman scattering spectra were recorded and interpreted, with their normal modes assigned. The complex role of water on the carrier transport properties in the monohydrated aspartic acid crystals is also highlighted.

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Publisher: Cambridge University Press
Print publication year: 2021

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