Vibrational analysis of L-serine using the density functional theory
Zhang Ying (张英)ab, Yin Wen (殷雯)b, Zhang Peng (张鹏)ab, Xu Chang-Ye (徐昌业)a, Han Sheng-Hao (韩圣浩)a, Li Ji-Chen (李济晨)bc
a School of Physics and Microelectronics, National Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China; b State Key Laboratory of Magnetism, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China; c Department of Physics, The University of Manchester, Manchester M 60 1 QD, UK
Abstract In this paper, we present a computational study of L-serine using ab initio molecular dynamics simulation based on density functional theory (DFT) within the ultrasoft pseudopotentials and generalized-gradient approximation. Taking into account the intermolecular interactions, we can indeed simulate the features of the experimental results very well for L-serine zwitterions in its solid state. The vibrational spectrum of L-serine performed by DFT was in excellent agreement with our previous inelastic incoherent neutron scattering spectra measured at 20K for L-serine in the 10--200meV region on HET spectrometers at ISIS, Rutherford Appleton Laboratory.
Received: 10 August 2005
Revised: 18 August 2005
Accepted manuscript online:
PACS:
71.15.Pd
(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
(Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))
Fund: Project supported by the National Natural Science Foundation of China (Grant No 10228511) and the State Key Development Program for Basic Research of China (Grant No 001CB610504).
Cite this article:
Zhang Ying (张英), Yin Wen (殷雯), Zhang Peng (张鹏), Xu Chang-Ye (徐昌业), Han Sheng-Hao (韩圣浩), Li Ji-Chen (李济晨) Vibrational analysis of L-serine using the density functional theory 2005 Chinese Physics 14 2585
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