A DFT study of the effect of hydrostatic pressure on the structure and electronic properties of sarcosine crystal

• Published in: Journal of molecular modeling 2024, Vol.30 (11), p.368, Article 368
• Main Authors: de Moura, Geanso M., Lage, Mateus R., Santos, Adenilson, Gester, Rodrigo, Stoyanov, Stanislav R., Andrade-Filho, Tarciso
• Format: Article
• Language: English
• Subjects: Amino acids; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Context; Crystal structure; Density functional theory; Energy gap; Hydrostatic pressure; Molecular Medicine; Original Paper; Pressure dependence; Pressure effects; Theoretical and Computational Chemistry; Unit cell; Wave functions
• ISSN: 1610-2940; 0948-5023; 0948-5023
• DOI: 10.1007/s00894-024-06110-z

Context We perform density functional theory calculations to study the dependence of the structural and electronic properties of the amino acid sarcosine crystal structure on hydrostatic pressure application. The results are analyzed and compared with the available experimental data. Our findings indicate that the crystal structure and properties of sarcosine calculated using the Grimme dispersion-corrected PBE functional (PBE-D3) best agree with the available experimental results under hydrostatic pressure of up to 3.7 GPa. Critical structural rearrangements, such as unit cell compression, head-to-tail compression, and molecular rotations, are investigated and elucidated in the context of experimental findings. Band gap energy tuning and density of state shifts indicative of band dispersion are presented concerning the structural changes arising from the elevated pressure. The calculated properties indicate that sarcosine holds great promise for application in electronic devices that involve pressure-induced structural changes. Methods Three widely used generalized gradient approximation functionals—PBE, PBEsol, and revPBE—are employed with Grimme’s D3 dispersion correction. The non-local van der Waals density functional vdW-DF is also evaluated. The calculations are performed using the projector-augmented wave method in the Quantum Espresso software suite. The geometry optimization results are visualized using VMD. The Multiwfn and NCIPlot programs are used for wavefunction and intermolecular interaction analyses.