Theoretical studies of dispersion relation of surface phonons in a magnetic field and energy dissipation of adsorbed molecules

在第一年中，主要目标将是根据表面声子形成的过程，包括低能量原子或离子，以及表面声子的衰减。The potential energy surface（\） for the He atom （the HeイイD1+イエD1 ion） impinging on the Ni （or CU） surface were calculated。cross section for charge transfer at incident energies E of 10 meV to 1 eV was calculated as a model case and was found to be as large as 10 y D1-16 y D1 cm y D12 y D1。在下一年，主要的目标是对固体表面上分子吸收的研究，以及对固体表面上振动激发能量的分解。在几个eV的分子集合中，翻译-振动交互和分子振动-表面声子交互是主要交互。有两种类型的吸收，“分子吸收”在分子不分离的情况下，“分子吸收”在分子分离的情况下，“分子吸收”在分子分离的情况下 ... More 在广告之后。为了了解分子吸附机理的细节，我们在第一年使用分子表面PES计算了动力学的量子力学闭合耦合方法。最后一年是通过使用半lassical simulation方法开发研究能源交换的集合H-D22和O-D22-D2与Ni， Cu， and Fe表面进行研究。我们已经改变了E （0.1-10 eV）、旋转振动量子数（v， J）和表面温度。获得的关于吸收、能量转移和能量分配过程的结果是： （I）在E<1 eV，在地面（v， J）与表面碰撞，并在跳跃后的几个表面上进行吸收。对于高度兴奋（v=5-10， J=10-29）H-D22 H-D2，他们经常为地面状态H-D22 H-D22 H-D2，并且可以最终获得提名。能量分配在碰撞后的一个可能的数量的时间。（ii） At E<1 eV， OイイD22イエD2 in the ground （v， J） state collide with the surface and are adsorbed after hopping on the surface several times。跳跃的数量，跳跃的数量，比Hy D22的数量少。一些分子在碰撞的时候被分离地依赖于它们的方向。在这种情况下，能量分配也是一个缓慢的过程。由于具有重原子的表面，声子能量有时在表面上的局部化，而没有分裂进入第二层或更深层。Less（低）

The main aim in the first year was to understand the process of formation of surface phonons in collisions of a surface with low-energy atoms or ions, and of the decay of the surface phonons. The potential energy surfaces (PES) for the He atom (the HeィイD1+ィエD1 ion) impinging on the Ni (or CU) surface were calculated. The cross section for charge transfer at incident energies E of 10 meV to 1 eV was calculated as a model case and was found to be as large as 10ィイD1-16ィエD1 cmィイD12ィエD1. In the next year, the main objective was the study of the adsorption of molecules on a solid surface and the dissipation of the vibrational excitation energy to the solid. In the molecular collisions at several eV, the translation-vibration interaction and the molecular vibration-surface phonon interaction were the main interactions. There are two kinds of adsorption, "molecular adsorption" in which the molecules do not dissociate, and "dissociative adsorption" in which the molecules dissociate into fragmen … More ts after adsorption. To understand the molecular adsorption mechanism in detail, we used the molecule-surface PES calculated in the first year and the quantum mechanical close-coupling method for the dynamics. The last year was devoted to the study of energy exchange in collisions of HィイD22ィエD2 and OィイD22ィエD2 with Ni, Cu, and Fe surfaces by using a semiclassical simulation method. The parameters we changed are E (0.1-10 eV), rotational-vibrational quantum numbers (v, J), and the surface temperature. The results obtained about the adsorption, energy transfer, and energy dissipation processes are: (I) At E<1 eV, HィイD22ィエD2 in the ground (v, J) state collide with the surface and are adsorbed after hopping on the surface several times. For highly excited (v=5-10, J=10-29) HィイD22ィエD2, they hop more often than for the ground-state HィイD22ィエD2 and can be adsorbed eventually. The energy dissipation occurs after a considerable amount of time after the collision. (ii) At E<1 eV, OィイD22ィエD2 in the ground (v, J) state collide with the surface and are adsorbed after hopping on the surface several times. The number of hopping, however, is less than for HィイD22ィエD2. Some molecules are dissociated depending on their orientation at the time of the collision. The energy dissipation is a slow process in this case too. For surfaces with heavy atoms, the phonon energy sometimes localizes on the surface without dissipation into the second layer or deeper. Less