Substrate-induced structures of bismuth adsorption on graphene: a first principles study
Literature Information
Shih-Yang Lin, Shen-Lin Chang, Hsin-Hsien Chen, Shu-Hsuan Su, Ming-Fa Lin
The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of a substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly deformed monolayer graphene are all simulated. Adatom arrangements are thoroughly studied by analyzing the ground-state energies, bismuth adsorption energies, and Bi–Bi interaction energies of different adatom heights, inter-adatom distance, adsorption sites, and hexagonal positions. A hexagonal array of Bi atoms is dominated by the interactions between the buffer layer and the monolayer graphene. An increase in temperature can overcome a ∼50 meV energy barrier and induce triangular and rectangular nanoclusters. The most stable and metastable structures agree with the scanning tunneling microscopy measurements. The density of states exhibits a finite value at the Fermi level, a dip at ∼−0.2 eV, and a peak at ∼−0.6 eV, as observed in the experimental measurements of the tunneling conductance.
Related Literature
Thermal oxidation of Ni films for p-type thin-film transistors
Jie Jiang, Xinghui Wang, Qing Zhang, Jingqi Li, X. X. Zhang
DOI: 10.1039/C3CP50197C
QM/MM simulations of vibrational spectra of bacteriorhodopsin and channelrhodopsin-2
Kai Welke, Hiroshi C. Watanabe, Tino Wolter, Marcus Elstner
DOI: 10.1039/C3CP44181D
Improving the thermoelectric properties of half-Heusler TiNiSn through inclusion of a second full-Heusler phase: microwave preparation and spark plasma sintering of TiNi1+xSn
Bethany R. Lettiere, Gareth Seward, Nisha Verma, Yichi Zhang
DOI: 10.1039/C3CP50918D
Photoinduced energy and charge transfer in a p-phenylene-linked dyad of boron dipyrromethene and monostyryl boron dipyrromethene
Roel Menting, Jian-Yong Liu, Ying-Si Huang, Dennis K. P. Ng, Beate Röder
DOI: 10.1039/C3CP50576F
Recovering degraded quasi-solid-state dye-sensitized solar cells by applying electrical pulses
Xi Zhang, Xuezhen Huang
DOI: 10.1039/C3CP51071A
Computational study of the spin-state energies and UV-Visspectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
Matija Zlatar, Maja Gruden-Pavlović, Mireia Güell
DOI: 10.1039/C2CP43735J
Adsorption of diferrocenylacetylene on Au(111) studied by scanning tunneling microscopy
Rebecca C. Quardokus, Natalie A. Wasio, Ryan P. Forrest, Craig S. Lent, Steven A. Corcelli, John A. Christie, Kenneth W. Henderson, S. Alex Kandel
DOI: 10.1039/C3CP50225B
Ultrafast photoinduced dynamics of halogenated cyclopentadienes: observation of geminate charge-transfer complexes in solution
T. J. A. Wolf, R. Radloff, P. Lang, A. Stolow, A.-N. Unterreiner
DOI: 10.1039/C3CP44295K
Investigation of the nanomechanical properties of β-Si3N4nanowires under three-point bending via molecular dynamics simulation
Xuefeng Lu, Hongjie Wang, Meng Chen, Lei Fan, Chao Wang, Shuhai Jia
DOI: 10.1039/C3CP50372K
High permeability and salt rejection reverse osmosis by a zeolite nano-membrane
Yilun Liu
DOI: 10.1039/C3CP43854F
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
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.











![5-Acetyl-2,3-dihydrobenzo[b]furan structure 5-Acetyl-2,3-dihydrobenzo[b]furan structure](https://static.chemtradehub.com/structs/908/90843-31-5-eea4.webp)


