中文摘要：

应用密度泛函理论系统地研究C在Ni（111）表面上的吸附能、吸附结构、差分电荷密度、局域态密度及Mulliken布居数，给出了覆盖度在0．167～1．0ML内，C的吸附特性随覆盖度变化的规律。研究表明，C的稳定吸附位为三重空位（hop，fcc），化学吸附成键的本质是C2p态和Ni3d态的耦合、杂化，使原本孤立的C原子态耦合杂化为成键态和反键态。随着覆盖度的增加，反键态电子占据增多，成键态电子减少，平均成键电子数减少，C—Ni间的相互作用减弱，吸附能降低。

英文摘要：

The carbon adsorption on Ni （111 ） surface had been studied systematically using den- sity function theory （DFT）. The adsorption energies, adsorption structures, charge density difference, local density of states （LDOS） and Mulliken population had been calculated in the coverage range of 0.167 -1.0 ML. The results showed that the hcp and fcc hollow sites were energetically favorable for all the coverage range considered. The LDOS analysis suggested that the formation of adsorption bonding was mainly due to the hybridization between the carbon 2p and Ni 3 d orbitals. The adsorption energy decreased with the increasing of the coverage 0 due to the occupied anti- bonding states from C2p and Ni3d hybridization. The analysis of charge density difference and Mulliken population was induced by the suggested that a net charge flow of electrons from the Ni surface to C atom adsorption and decreased with the increasing of the coverage θ.