Structural and electronic properties of L-amino acids
| Autor: | Stewart J. Clark, P. R. Tulip |
|---|---|
| Rok vydání: | 2005 |
| Předmět: |
Materials science
Band gap Hydrogen bond Redetermination Glycine 120 K Electronic structure Crystal structure Tensors Condensed Matter Physics Gas Electronic Optical and Magnetic Materials symbols.namesake Lattice constant Chemical physics symbols Alpha-aanine Density functional theory Molecular-crystals van der Waals force Electronic band structure |
| Zdroj: | Physical review B, 2005, Vol.71(19), pp.195117 [Peer Reviewed Journal] |
| Popis: | The structural and electronic properties of four L-amino acids alanine, leucine, isoleucine, and valine have been investigated using density functional theory sDFTd and the generalized gradient approximation. Within the crystals, it is found that the constituent molecules adopt zwitterionic configurations, in agreement with experimental work. Lattice constants are found to be in good agreement with experimentally determined values, although certain discrepancies do exist due to the description of van derWaals interactions.We find that these materials possess wide DFT band gaps in the region of 5 eV, with electrons highly localized to the constituent molecules. It is found that the main mechanisms behind crystal formation are dipolar interactions and hydrogen bonding of a primarily electrostatic character, in agreement with current biochemical understanding of these systems. The electronic structure suggests that the amine and carboxy functional groups are dominant in determining band structure. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|