Jürg Hutter, Michele Parrinello, et al.
The Journal of Chemical Physics
Nanotubular structures made up of polypeptides have recently become available. We present a characterization of the structural and electronic properties of one such system within density functional theory with calculations using gradient-corrected exchange-correlation functionals. Comparison with data on natural amino acids, and with the predictions of empirical models, is drawn from the structural features. A large gap in the low-energy electronic excitation spectrum is predicted, and the presence of extended as well as localized states near the gap is found. © 1997 The American Physical Society.
Jürg Hutter, Michele Parrinello, et al.
The Journal of Chemical Physics
Jürg Hutter, Hans Peter Lüthi, et al.
Computational Materials Science
Jaap M. H. Kroes, Fabio Pietrucci, et al.
Journal of Physical Chemistry C
Simonetta Iarlori, Giulia Galli, et al.
Physical Review Letters