Formation and properties of iodine- and acetonitrile-functionalized two-dimensional Si materials: a Density Functional Theory study

Literature Information

Publication Date 2021-12-07
DOI 10.1039/D1CP03442A
Impact Factor 3.676
Authors

Dimitrios Kaltsas, Panagiotis Pappas, Leonidas Tsetseris


View Original

Abstract

Topotactic transformations of suitable layered three-dimensional precursors are among the most robust methods to prepare two-dimensional (2D) materials based on silicon or germanium. Here we use Density Functional Theory calculations to probe the mechanisms underlying the formation of 2D-Si sheets functionalized with iodine atoms (SiI) or acetonitrile molecules [Si(MeCN)] starting from a layered CaSi2 precursor. We identify the sequence of exothermic surface reactions that enable the adsorption of, not only iodine atoms, but, surprisingly, also of solvent acetonitrile molecules on both sides of the top layer of a Si-terminated CaSi2 surface and its ensuing exfoliation as a standalone 2D sheet. In the acetonitrile case, the as-formed 2D material exhibits intriguing structural and electronic properties with an unusual quasi-one-dimensional substructure of silicon chains and a Dirac-like cone in the energy band diagram. The results elucidate the atomic-scale details of the established experimental technique of topotactic synthesis of functionalized silicene and identify new structural motifs for 2D materials.

Related Literature

On the prediction of core level binding energies in molecules, surfaces and solids

Francesc Viñes, Carmen Sousa, Francesc Illas

2018-03-12 Perspective

DOI: 10.1039/C7CP08503F

Aggregation response of triglyceride hydrolysis products in cyclohexane and triolein

Sampsa Vierros, Monika Österberg, Maria Sammalkorpi

2018-10-11 Paper

DOI: 10.1039/C8CP05104F

CAl3X (X = B/Al/Ga/In/Tl) with 16 valence electrons: can planar tetracoordinate carbon be stable?

Hai-feng Zheng, Shuang Yu, Tian-ding Hu, Jing Xu, Yi-hong Ding

2018-10-09 Paper

DOI: 10.1039/C8CP04774J

Extrapolation of high-order correlation energies: the WMS model

Yan Zhao, Lixue Xia, Xiaobin Liao, Qiu He, Maria X. Zhao, Donald G. Truhlar

2018-10-18 Paper

DOI: 10.1039/C8CP04973D

Pairing-up viologen cations and dications: a microscopic investigation of van der Waals interactions

Christophe Gourlaouen, Sergi Vela, Sylvie Choua, Mathilde Berville, Jennifer A. Wytko, Jean Weiss, Vincent Robert

2018-10-31 Paper

DOI: 10.1039/C8CP04543G

Prediction of optimal structural water concentration for maximized performance in tunnel manganese oxide electrodes

Nathan C. Frey, Bryan W. Byles, Hemant Kumar, Dequan Er, Ekaterina Pomerantseva, Vivek B. Shenoy

2018-03-16 Paper

DOI: 10.1039/C8CP00761F

Theoretical study of radiative and nonradiative decay rates for Cu(i) complexes with double heteroleptic ligands

Yuannan Chen, Aimin Ren, Zhongyue Yang, Tengfei He, Xiaoli Ding, Hongxing Zhang, Luyi Zou

2018-03-07 Paper

DOI: 10.1039/C8CP00525G

Inside front cover

Cover

DOI: 10.1039/C8CP91837F

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.