擬一次元水素結合性結晶の電子格子系モデル

概要

論文の詳細を見る
The hydrogen bond system is investigated using the electron-lattice model in which the interaction between the molecule and the hydrogen in the nearest neighbor one is considered as the Coulomb interaction. The electron dynamics is introduced as the charge transfer between the atoms within the unit molecule. As a simple exercise, we selected 3-hydroxyenon, because this molecule is considered to construct the quasi-one-dimensional chain system. Renormalizing the electron enectron energy into the effective potential of the proton dynamics, we derive the lattice model which has the analogy with the φ^4 model. Since the φ^4 model has the nonlinear excitation solution i.e. soliton, the ideal material which is described by our one-dimensional model would bear the soliton in the heat bath at the certain temperature. We determined parameters in order to obtain good coincidence in the proton position and electro-negativity of atoms. However, the value of the soliton formation enegy and the phonon frequency given by our model are inconsistent with the realistic material. It suggests that the σ bond which constructed by the electron transfer between the hydrogen and the oxigen is important in the study of proton dynamics.
横浜国立大学の論文