Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: extended charge rearrangements and Fermi level pinning
文献类型：期刊论文
| 作者 | Ma, ZhongYun1; Rissner, Ferdinand2; Wang, LinJun1; Heimel, Georg3; Li, QiKai1; Shuai, Zhigang1,4; Zojer, Egbert2 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2011 |
| 卷号 | 13期号:20页码:9747-9760 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c0cp02168g |
| 英文摘要 | Density functional theory calculations are used to investigate the electronic structure of pyridine-based self-assembled monolayers (SAMs) on an Au(111) surface. We find that, when using pyridine docking groups, the bonding-induced charge rearrangements are frequently found to extend well onto the molecular backbone. This is in contrast to previous observations for the chemisorption of other SAMs, e. g., organic thiolates on gold, and can be explained by a pinning of the lowest unoccupied states of the SAM at the metal Fermi-level. The details of the pinning process, especially the parts of the molecules most affected by the charge rearrangements, strongly depend on the length of the molecular backbone and the tail-group substituent. We also mention methodological shortcomings of conventional density functional theory that can impact the quantitative details regarding the circumstances under which pinning occurs and highlight a number of peculiarities associated with bond dipoles that arise from Fermi-level pinning. |
| 语种 | 英语 |
| WOS记录号 | WOS:000290224900079 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/72945]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai, Zhigang |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, BNLMS, Beijing 100190, Peoples R China 2.Graz Univ Technol, Inst Solid State Phys, A-8010 Graz, Austria 3.Humboldt Univ, Inst Phys, D-12489 Berlin, Germany 4.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ma, ZhongYun,Rissner, Ferdinand,Wang, LinJun,et al. Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: extended charge rearrangements and Fermi level pinning[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(20):9747-9760. |
| APA | Ma, ZhongYun.,Rissner, Ferdinand.,Wang, LinJun.,Heimel, Georg.,Li, QiKai.,...&Zojer, Egbert.(2011).Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: extended charge rearrangements and Fermi level pinning.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13(20),9747-9760. |
| MLA | Ma, ZhongYun,et al."Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: extended charge rearrangements and Fermi level pinning".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13.20(2011):9747-9760. |
入库方式： OAI收割
来源：化学研究所
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