Atomically thin NiB6 monolayer: a robust Dirac material
Literature Information
Xiao Tang, Weiguo Sun, Cheng Lu, Liangzhi Kou, Changfeng Chen
Two-dimensional (2D) Dirac materials have attracted extensive research interest due to their high carrier mobility and ballistic charge transport, and they hold great promise for next-generation nanoscale devices. Here, we report a computational discovery of a stable 2D Dirac material, an NiB6 monolayer, which is identified by an extensive structure search, and its dynamic and thermal stabilities are confirmed by phonon and ab initio molecular dynamics (AIMD) simulations. This monolayer structure possesses anisotropic elastic properties with a Young's modulus of 189 N m−1, which is higher than that of phosphorene or silicene. Electronic band calculations reveal a double Dirac cone feature near the Fermi level with a high Fermi velocity of 8.5 × 105 m s−1, and the results are robust against external strains. We also propose two possible synthesis approaches based on a stable Ni4B8+ precursor or by embedding Ni atoms into the δ4 boron framework. The present findings offer a strong physics basis for the design and synthesis of a novel 2D Dirac material.
Related Literature
Transition path time distribution and the transition path free energy barrier
DOI: 10.1039/C6CP05052B
Geometric and electronic properties of gold clusters doped with a single oxygen atom
Xun-Lei Ding, Heng-Lu Liao, Yi-Ming Chen, Dan Wang, Ya-Ya Wang
DOI: 10.1039/C6CP05595H
Relationships between elastic anisotropy and thermal expansion in A2Mo3O12 materials
Carl P. Romao
DOI: 10.1039/C6CP06356J
A new sodiation–desodiation mechanism of the titania-based negative electrode for sodium-ion batteries
Changsheng Ding, Toshiyuki Nohira, Rika Hagiwara
DOI: 10.1039/C6CP05944A
Contrasting reactions of hydrated electron and formate radical with 2-thio analogues of cytosine and uracil
Kavanal P. Prasanthkumar, Juan R. Alvarez-Idaboy, Pavitra V. Kumar, Beena G. Singh, K. Indira Priyadarsini
DOI: 10.1039/C6CP04483B
Confinement effects on the properties of Janus dimers
Leandro B. Krott
DOI: 10.1039/C6CP05821C
Controlled fabrication of mesoporous TiO2 hierarchical structures as scattering layers to enhance the power conversion efficiency of dye-sensitized solar cells
Dae-Kue Hwang, Shi-Joon Sung
DOI: 10.1039/C6CP05999F
Getting excited: challenges in quantum-classical studies of excitons in polymeric systems
Behnaz Bagheri, Björn Baumeier, Mikko Karttunen
DOI: 10.1039/C6CP02944B
Enhancing cycling durability of Li-ion batteries with hierarchical structured silicon–graphene hybrid anodes
Melanie J. Loveridge, Michael J. Lain, Qianye Huang, Chaoying Wan, Alexander J. Roberts, George S. Pappas, Rohit Bhagat
DOI: 10.1039/C6CP06788C
Calculating binding free energies of host–guest systems using the AMOEBA polarizable force field
David R. Bell, Rui Qi, Zhifeng Jing, Jin Yu Xiang, Christopher Mejias, Michael J. Schnieders, Jay W. Ponder, Pengyu Ren
DOI: 10.1039/C6CP02509A
You might also like
Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?
When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...
How should (1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-Trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1~6,9~.0~2,7~]tetracosa-2,5,7,14-tetraen-4-one (CAS: 183202-73-5) be stored?
This compound should be stored in a cool, dry place away from direct sunlight. I...
How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?
3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...
How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?
5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...
What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?
2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...
What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?
3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...
Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?
Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...
Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?
Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...
What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?
3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...
What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?
When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...
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.














