Structural stability of single-layer PdSe2 with pentagonal puckered morphology and its nanotubes
Literature Information
Pavel V. Avramov
Two-dimensional (2D) materials have gained a lot of attention being a new class of materials with unique properties that could influence future technologies. Concomitant computational design and discovery of new two-dimensional materials have therefore become a significant part of modern materials research. The stability of these predicted materials has emerged as the main issue due to drawbacks of the periodic boundary condition approximation that allow one to pass common criteria of stability. Here, based on first-principle calculations, we demonstrate structural stability and instability of several recently proposed 2D materials with pentagonal morphology including the experimentally exfoliated single-layer PdSe2. It is found that an appropriate orientation of the central Pd sublattice with respect to Se2 dimers effectively compensates all mechanical stress and preserves the planar structure of the PdSe2 nanoclusters, while the flakes of all other materials having pentagonal morphology exhibit non-zero curvature induced by excessive interatomic forces. The relative energies of the PdSe2 monolayer and nanotubes per formula unit also confirm that the planar monolayer is a global energy minimum. Like the monolayer, (n,0) PdSe2 tubes are indirect band gap semiconductors with similar band gaps, while (n,n) tubes reveal indirect–direct band gap transitions following the increase of the tube diameter. Small strain energies of large diameter tubes propose their possible experimental realization for various optoelectronic applications.
Related Literature
An integrated-milliampere-level hydroelectric generator utilizing chemical-doped P-type and N-type graphites
Dunren He, Wanyi Nie, Huihui Huang
DOI: 10.1039/D3TA06080B
Removal of total chromium in wastewater via simultaneous photocatalysis and adsorption using calcium silicate hydrate-based composites
Min Liu, Qi Liu, Xue-Ting Jin, Ya-Chen Zou, Di-Ning Li, Pan Feng, Yang-Hui Luo
DOI: 10.1039/D3TA05384A
Radiolytic stability and effects on metal extraction of N,N,N′-trioctyldiglycolamide, an important TODGA degradation product
Iván Sánchez-García, Richard J. M. Egberink, Willem Verboom, Hitos Galán
DOI: 10.1039/D3NJ04265K
Synthesis and spontaneous self-assembly of non-planar aromatic amide macrocycles
Rabban Rabban, Jinti Moni Kumar, Naiwrit Karmodak, Bappaditya Gole
DOI: 10.1039/D3NJ05283D
A multimodal PDMS triboelectric nanogenerator sensor based on anodised aluminium oxide template preparation for object recognition
Hongde Zhu, Junlan Liang, Sanlong Wang
DOI: 10.1039/D3TA04690G
Microporous organic nanoparticles bearing tri-Zn macrocycles: heterogeneous catalysts for the conversion of biomass-derived furan esters to polymer platforms
June Young Jang, Gang Min Lee, Jong Doo Lee, Seung Uk Son
DOI: 10.1039/D3TA04797K
Remarkable thermoelectric efficiency of cubic antiperovskites Rb3X(Se & Te)I with strong anharmonicity
Shuming Zeng, Qian Shen, Lina Guo, Yinchang Zhao, Hao Huang, Yusong Tu
DOI: 10.1039/D3TA04338J
Estimation and photocatalytic reduction of toxic chromium metal ions from environmental samples by zinc-based nanocomposite
Manviri Rani, Jyoti Yadav, Uma Shanker
DOI: 10.1039/D3NJ04966C
The role of Caenorhabditis elegans in the discovery of natural products for healthy aging
Benjamin Kirchweger, Julia Zwirchmayr, Ulrike Grienke, Judith M. Rollinger
DOI: 10.1039/D3NP00021D
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
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.












![tert-Butyl 6-chloro-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxylate structure tert-Butyl 6-chloro-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxylate structure](https://static.chemtradehub.com/structs/101/1011482-37-3-88a5.webp)
