ICCAS OpenIR
Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: extended charge rearrangements and Fermi level pinning
Ma, ZhongYun1; Rissner, Ferdinand2; Wang, LinJun1; Heimel, Georg3; Li, QiKai1; Shuai, Zhigang1,4; Zojer, Egbert2
2011
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume13Issue:20Pages:9747-9760
AbstractDensity 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.
DOI10.1039/c0cp02168g
Indexed BySCI
Language英语
WOS IDWOS:000290224900079
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/72946
Collection中国科学院化学研究所
Corresponding AuthorShuai, Zhigang
Affiliation1.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
Recommended Citation
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.
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