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

ABSTRACT:

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

SUBMITTER: de Moura GM 

PROVIDER: S-EPMC11452461 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature