Atomic oxygen adsorption and incipient oxidation of the Pb(111) surface: A density-functional theory study

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	Atomic oxygen adsorption and incipient oxidation of the Pb(111) surface: A density-functional theory study
	Sun, B ; Zhang, P ; Wang, ZG ; Duan, SQ ; Zhao, XG ; Ma, XC ; Xue, QK
刊名	PHYSICAL REVIEW B
	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
内容类型	期刊论文
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).