TY - JOUR
T1 - Terahertz phonon modes of an intermolecular network of hydrogen bonds in an anhydrous β-d-glucopyranose crystal
AU - Saito, Shigeki
AU - Inerbaev, Talgat M.
AU - Mizuseki, Hiroshi
AU - Igarashi, Nobuaki
AU - Note, Ryunosuke
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
The authors express their sincere thanks to the crew of Center for Computational Materials Science of the Institute for Materials Research, Tohoku University for their continuous support of the SR8000 supercomputing facilities. S. Saito is supported by Research Fellowships of the Japan Society for the Promotion of Science for young scientist No. 04778.
PY - 2006/6/1
Y1 - 2006/6/1
N2 - First-principles calculations of single molecular vibrations and the crystalline phonons of an anhydrous β-d-glucopyranose monosaccharide crystal in the terahertz region were performed using periodic density functional theory (DFT) calculations. The calculated frequencies and eigenvectors of the phonon modes, which agreed with experimental results, did not correspond to those of the modes of a single molecule, mainly due to intermolecular hydrogen bonds and molecular deformation in the crystal. In addition, the phonon modes derived from molecular translations or rotations were estimated for a wide range of 46.2-312.4 cm-1 by sampling the eigenvectors of the vibrational modes.
AB - First-principles calculations of single molecular vibrations and the crystalline phonons of an anhydrous β-d-glucopyranose monosaccharide crystal in the terahertz region were performed using periodic density functional theory (DFT) calculations. The calculated frequencies and eigenvectors of the phonon modes, which agreed with experimental results, did not correspond to those of the modes of a single molecule, mainly due to intermolecular hydrogen bonds and molecular deformation in the crystal. In addition, the phonon modes derived from molecular translations or rotations were estimated for a wide range of 46.2-312.4 cm-1 by sampling the eigenvectors of the vibrational modes.
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U2 - 10.1016/j.cplett.2006.04.012
DO - 10.1016/j.cplett.2006.04.012
M3 - Article
AN - SCOPUS:33646564050
SN - 0009-2614
VL - 423
SP - 439
EP - 444
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -