Effects of atomic scale roughness at metal/insulator interfaces on metal work function
Literature Information
We evaluate the performance of different van der Waals (vdW) corrected density functional theory (DFT) methods in predicting the structure of perfect interfaces between the LiF(001), MgO(001), NiO(001) films on the Ag(001) surface and the resulting work function shift of Ag(001). The results demonstrate that including the van der Waals interaction is important for obtaining accurate interface structures and the metal work function shift. The work function shift results from a subtle interplay of several effects strongly affected by even small changes in the interface geometry. This makes the accuracy of theoretical methods insufficient for predicting the shift values better than within 0.2 eV. Most of the existing van der Waals corrected functionals are not particularly suited for studying metal/insulator interfaces. The lack of accurate experimental data on the interface geometries and surface rumpling of insulators hampers the calibration of existing and novel density functionals.
Related Literature
Reversible Cl/Cl− redox in a spinel Mn3O4 electrode
Sean K. Sandstrom, Qiuyao Li, Yiming Sui, Mason Lyons, Chun-Wai Chang, Rui Zhang, Heng Jiang, Mingliang Yu, David Hoang, William F. Stickle, Huolin L. Xin, Zhenxing Feng, Xiulei Ji
DOI: 10.1039/D3SC04545E
Reactivity of metal–oxo clusters towards biomolecules: from discrete polyoxometalates to metal–organic frameworks
David E. Salazar Marcano, Nada D. Savić, Kilian Declerck, Shorok A. M. Abdelhameed, Tatjana N. Parac-Vogt
DOI: 10.1039/D3CS00195D
Bio-based hyperbranched epoxy resins: synthesis and recycling
Jiang Li, Dan Li, Yunke Ma, Shucun Zhou, Yu Wang, Daohong Zhang
DOI: 10.1039/D3CS00713H
Stepwise deprotonation of truxene: structures, metal complexation, and charge-dependent optical properties
Yumeng Guo, Herdya S. Torchon, Yikun Zhu, Zheng Wei, Zhenyi Zhang, Haixiang Han, Marina A. Petrukhina, Zheng Zhou
DOI: 10.1039/D3SC04885C
Pursuing excitonic energy transfer with programmable DNA-based optical breadboards
Divita Mathur, Sebastián A. Díaz, Ryan D. Pensack, Bernard Yurke, Austin Biaggne, Joseph S. Melinger, William B. Knowlton, Igor L. Medintz
DOI: 10.1039/D0CS00936A
Unveiling practical considerations for reliable and standardized SERS measurements: lessons from a comprehensive review of oblique angle deposition-fabricated silver nanorod array substrates
Yiping Zhao, Amit Kumar, Yanjun Yang
DOI: 10.1039/D3CS00540B
Metal nitrides for seawater electrolysis
Huashuai Hu, Xiaoli Wang, J. Paul Attfield, Minghui Yang
DOI: 10.1039/D3CS00717K
Towards multimodal cellular imaging: optical and X-ray fluorescence
Marcus E. Graziotto, Clinton J. Kidman, Simon A. James, Hugh H. Harris
DOI: 10.1039/D3CS00509G
You might also like
How should waste containing 6-Chloro-5-(2'-hydroxy-3'-methoxy-4-biphenylyl)-3-(3-methoxyphenyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione (CAS: 1346607-05-3) be handled?
Waste containing 6-Chloro-5-(2'-hydroxy-3'-methoxy-4-biphenylyl)-3-(3-methoxyphe...
What are the main uses of (3alpha,5alpha)-3-Hydroxypregnane-11,20-dione (CAS: 23930-19-0)?
(3alpha,5alpha)-3-Hydroxypregnane-11,20-dione is primarily used in the pharmaceu...
What is the market or research trend for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4)?
The market for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4) is ...
Are there alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in synthesis?
Alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in ...
Is N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) safe?
N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) is generally safe...
Are there alternatives to [(4R,5R,6S)-5-hydroxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl dihydrogen phosphate (CAS: 39679-56-6) in synthesis?
Alternative reagents such as other phosphates or similar functional groups can b...
Are there alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-14-5) in synthesis?
There are alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-...
What precautions should be taken when handling Aluminium trihexadecanoate (CAS: 555-35-1)?
When handling Aluminium trihexadecanoate, it is important to use appropriate per...
What is (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid (CAS: 52188-11-1)?
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid is a chemical compound ...
Are there alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) in synthesis?
Several alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) can be used in...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![4-{[4-(Trifluoromethoxy)benzyl]oxy}benzonitrile structure 4-{[4-(Trifluoromethoxy)benzyl]oxy}benzonitrile structure](https://static.chemtradehub.com/structs/103/1036629-63-6-2172.webp)



![2-Methyl-2-propanyl (2E)-5-chloro-2-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]pentanoate structure 2-Methyl-2-propanyl (2E)-5-chloro-2-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]pentanoate structure](https://static.chemtradehub.com/structs/122/1225232-42-7-ee03.webp)