Atomic oxygen adsorption and incipient oxidation of the Pb(111) surface: A density-functional theory study
文献类型：期刊论文
| 作者 | Sun, B ; Zhang, P ; Wang, ZG ; Duan, SQ ; Zhao, XG ; Ma, XC ; Xue, QK |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2008 |
| 卷号 | 78期号:3 |
| 关键词 | SCANNING-TUNNELING-MICROSCOPY TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET DISSOCIATIVE ADSORPTION ELECTRONIC-STRUCTURE MOLECULAR-DYNAMICS CHEMISORBED OXYGEN AL(111) SURFACE CU(111) O-2 |
| ISSN号 | 1098-0121 |
| 通讯作者 | Zhang, P: Inst Appl Phys & Computat Math, LCP, POB 8009, Beijing 100088, Peoples R China. |
| 中文摘要 | We study the atomic oxygen adsorption on Pb(111) surface by using density-functional theory within the generalized gradient approximation and a supercell approach. The atomic and energetic properties of purely on-surface and subsurface oxygen structures at the Pb(111) surface are systematically investigated for a wide range of coverage and adsorption sites. The fcc and tetra-II sites (see the text for definition) are found to be energetically preferred for the on-surface and subsurface adsorption, respectively, in the whole range of coverage considered. The on-surface and subsurface oxygen binding energies monotonically increase with the coverage, and the latter is always higher than the former, thus indicating a tendency to the formation of oxygen islands (clusters) and the higher stability of subsurface adsorption. The on-surface and subsurface diffusion-path energetics of atomic oxygen, as well as the activation barriers for oxygen penetration from the on-surface to the subsurface sites, are presented at low and high coverage. The other properties of the O/Pb(111) system, including the charge distribution, the lattice relaxation, the work function, and the electronic density of states, are also studied and discussed in detail. It is pointed out that the O-Pb chemical bonding during surface oxidation displays a mixed ionic/covalent character. Here the ionicity is featured by a charge flow from Pb 6p to O 2p states, while the covalency is featured by the Pb 6s(2) "lone pair" effect, which results from hybridization of Pb 6s and O 2p states. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/34037]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Sun, B,Zhang, P,Wang, ZG,et al. Atomic oxygen adsorption and incipient oxidation of the Pb(111) surface: A density-functional theory study[J]. PHYSICAL REVIEW B,2008,78(3). |
| APA | Sun, B.,Zhang, P.,Wang, ZG.,Duan, SQ.,Zhao, XG.,...&Xue, QK.(2008).Atomic oxygen adsorption and incipient oxidation of the Pb(111) surface: A density-functional theory study.PHYSICAL REVIEW B,78(3). |
| MLA | Sun, B,et al."Atomic oxygen adsorption and incipient oxidation of the Pb(111) surface: A density-functional theory study".PHYSICAL REVIEW B 78.3(2008). |
入库方式： OAI收割
来源：物理研究所
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