P.R. Tulip
Structural and electronic properties of L-amino acids
Tulip, P.R.; Clark, S.J.
Authors
S.J. Clark
Abstract
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.
Citation
Tulip, P., & Clark, S. (2005). Structural and electronic properties of L-amino acids. Physical review B, 71(19), https://doi.org/10.1103/physrevb.71.195117
Journal Article Type | Article |
---|---|
Publication Date | 2005-05 |
Deposit Date | Nov 29, 2006 |
Publicly Available Date | Sep 20, 2010 |
Journal | Physical Review B |
Print ISSN | 1098-0121 |
Electronic ISSN | 1550-235X |
Publisher | American Physical Society |
Peer Reviewed | Peer Reviewed |
Volume | 71 |
Issue | 19 |
DOI | https://doi.org/10.1103/physrevb.71.195117 |
Keywords | Molecular-crystals, Alpha-aanine, 120 K, Redetermination, Tensors, Glycine, Gas. |
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Copyright Statement
© 2005 by The American Physical Society. All rights reserved.