DFT Modeling of L-Lactide Decamer Structure and Raman Spectrum with Electron Density Functionals of Hybrid and GGA Type.

Autor: Liubimovskii, S. O., Ustynyuk, L. Yu., Novikov, V. S., Kalinin, K. T., Sedush, N. G., Chvalun, S. N., Gudkov, S. V., Moskovskiy, M. N., Nikolaeva, G. Yu.
Zdroj: Physics of Wave Phenomena; Dec2024, Vol. 32 Issue 6, p423-430, 8p
Abstrakt: Sixteen approximations of the density functional theory for calculating the structure and Raman spectra of the most stable α-phase of poly(L-lactide) (PLLA) with an orthorhombic crystalline lattice have been analyzed. It is shown that the GGA functionals OLYP and PBE provide good correspondence with experimental X-ray diffraction and Raman spectroscopy data. It is found that, when using extended basis sets of three- and four-exponential types, the choice of the functional affects the calculation results much more radically than the choice of the basis set. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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