In this paper we study the dynamics and stability of a two-dimensional model for the vibrations of the LiCN molecule making use of the Riemannian geometry via the Jacobi-Levi-Civita equations applied to the Jacobi met...In this paper we study the dynamics and stability of a two-dimensional model for the vibrations of the LiCN molecule making use of the Riemannian geometry via the Jacobi-Levi-Civita equations applied to the Jacobi metric. The Stability Geometrical Indicator for short times is calculated to locate regular and chaotic trajectories as the relative extrema of this indicator. Only trajectories with initial conditions at the boundary of the Hill’s region are considered to characterize the dynamics of the system. The importance of the curvature of this boundary for the stability of trajectories bouncing on it is also discussed.展开更多
The density functional theory (DFT) combining with the non-equilibrium Green functions (NEGF) method is applied to the study of the electronic transport properties for a Di-thiol-benzene (DTB) molecule coupled to two ...The density functional theory (DFT) combining with the non-equilibrium Green functions (NEGF) method is applied to the study of the electronic transport properties for a Di-thiol-benzene (DTB) molecule coupled to two Au(111) surfaces. The dependence of the transport properties on the bias, the coupling geometry of the molecule-electrode interface, and the intermolecular interaction are examined in detail. The results show that the existence of the hydrogen atom at the end of the DTB molecule would significantly decrease the transmission coefficients, and then the differential conductance (dI/dV). By changing the position of the DTB molecule located between two electrodes a maximum value of calculated current is observed. It is also found that the intermolecular interaction will strongly influence the transport properties of the system studied.展开更多
文摘In this paper we study the dynamics and stability of a two-dimensional model for the vibrations of the LiCN molecule making use of the Riemannian geometry via the Jacobi-Levi-Civita equations applied to the Jacobi metric. The Stability Geometrical Indicator for short times is calculated to locate regular and chaotic trajectories as the relative extrema of this indicator. Only trajectories with initial conditions at the boundary of the Hill’s region are considered to characterize the dynamics of the system. The importance of the curvature of this boundary for the stability of trajectories bouncing on it is also discussed.
基金This work was supported by the National Natural Science Foundation of China (NSFC) (Grant No. 20173031).
文摘The density functional theory (DFT) combining with the non-equilibrium Green functions (NEGF) method is applied to the study of the electronic transport properties for a Di-thiol-benzene (DTB) molecule coupled to two Au(111) surfaces. The dependence of the transport properties on the bias, the coupling geometry of the molecule-electrode interface, and the intermolecular interaction are examined in detail. The results show that the existence of the hydrogen atom at the end of the DTB molecule would significantly decrease the transmission coefficients, and then the differential conductance (dI/dV). By changing the position of the DTB molecule located between two electrodes a maximum value of calculated current is observed. It is also found that the intermolecular interaction will strongly influence the transport properties of the system studied.
