论文部分内容阅读
应用S.Yu.Davydov提出的石墨烯态密度模型,求出吸附在石墨烯上的碱金属原子的有效电荷数,研究了吸附原子的电子能级、能级移动量、有效电荷数随金属原子元素的变化以及有效电荷数随电子能量的变化规律.结果表明:(1)被吸附的碱金属原子的电子能级和能级移动量随原子序数的变化为非线性,在Li,Na,K,Rb,Se,Fr这6种碱金属原子中,以Na原子的值为最小,其原因在于碱金属原子的电离能以及石墨烯与吸附原子的相互作用能均随原子序数的增大而减小;(2)石墨烯能带电子和吸附原子的局域态电子对有效电荷的贡献以及总有效电荷数,均随原子序数的增加而非线性地减小.其中,能带电子对有效电荷的贡献与电子能量无关,而吸附原子局域态电子的贡献与总有效电荷数和电子能量都有关,且随电子能量的变化有明显的局域特点,最可几电子能量随原子序数的增大而增大.
Using the model of state density of graphene proposed by S. Yu Davydov, the effective charge number of alkali metal atoms adsorbed on graphene was obtained. The electron energy level and energy level shift of adsorbed atoms were studied. The results show that: (1) The electron level and the level shift of the adsorbed alkali metal atoms are non-linear with the change of the atomic number, and the change of atomic number in Li, Na, K , Rb, Se, Fr Among the 6 kinds of alkali metal atoms, the value of Na atom is the minimum because the ionization energy of alkali metal atoms and the interaction energy between graphene and adsorbed atoms decrease with the increase of atomic number (2) The contributions of the localized electrons in graphene with electrons and adsorbed atoms to the effective charge and the total effective charge decrease non-linearly with the increase of atomic number, Contribution to electron energy is independent of the contribution of the electron in the localized state of the atom, which is related to the total effective charge and the electron energy. Moreover, with the change of the electron energy, there are obvious local characteristics. The most probable electron energy increases with the atomic number Big and big.