The tesseract in two dimensional materials, a DFT approach

Zhang, Long; Zhang, Guanglong; Xiu, Fangyuan; Xia, Shuwei; Yu, Liangmin

doi:10.1039/c9ra10696k

Cited by 3 publications

(4 citation statements)

References 87 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Though an N-centered-Ti-hexagon was removed from the system, the symmetry of Ti 12 N 8 remained constant (Table 1) with little increase in the lattice constant, compared to the 3 × 3 × 1 supercell of Ti 2 N, also illustrating its stability. About 6 Å diameter pores were left in the lattice; according to previous investigations, 46,46,48 and pores of such size would be effective for gas purification.…”

Section: Resultsmentioning

confidence: 97%

“…In contrast, such pseudo-linear coordination of nitrogen could be observed in complexes such as [N{RuCl 4 (H 2 O)} 2 ]. 2–47 Thus, we assume that a C atom on the edge would largely decrease the stability of the system, while Ti 12 N 8 might be stable.…”

Section: Resultsmentioning

confidence: 99%

“…The nanomesh properties to separate an H 2 /CH 4 and He/ CH 4 mixture were evaluated through MD simulations according to previous investigations. 46 The differences were that a 25 Å vacuum layer was imposed for the penetrated gas to move freely and the simulation was run for 20 ns.…”

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

Rational design of periodic porous titanium nitride MXene as a multifunctional catalytic membrane

Zhang

Zheng

et al. 2023

Nanoscale

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Resultsmentioning

confidence: 97%

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Rational design of periodic porous titanium nitride MXene as a multifunctional catalytic membrane

Zhang

Zheng

et al. 2023

Nanoscale

Self Cite

View full text Add to dashboard Cite

show abstract

“…Besides interest to SPPs itself, they are considered as promising building blocks for novel materials with more complicated structures. Carbon analogous of SPPs [14] are embedded into some new diamond-like allotropes [15,16] and form stable 1D [17,18], 2D [19,20] and 3D [18,21] structures. Similarly, SPPs can produce a family of silicon clusters and crystal forms with different dimensionalities.…”

Section: Introductionmentioning

confidence: 99%

The effect of doping on the electronic structure and optical properties of silicon biprismanes: DFT and TD-DFT studies

et al. 2020

View full text Add to dashboard Cite

We present the results of a study of three-layered silicon biprismanes doped with methyl radicals and fluorine atoms by means of the density functional theory. Pentagonal, hexagonal, heptagonal, and octagonal doped systems were simulated in this study. We found that larger biprismanes demonstrate weaker interaction with dopants because they are less strained, and their surfaces are "flatter". The weakening of interaction manifests itself by elongation of bond lengths between the silicon cage and the attached radicals. However, the energy gain / loss due to the reaction of substitutional doping is practically independent of the size of the system. The calculated partial Mulliken charges of fluorine atoms are about −0.3 of elementary charges. The corresponding value for methyl radicals is approximately three times smaller. HOMO-LUMO gaps of doped biprismanes demonstrate oscillations with increasing biprismane diameter with a general downward trend. The value of the gaps of the doped biprismanes is in the range from 2 to 3 eV and slightly differs from the gaps of the pristine biprismanes. The optical properties and excited states of doped biprismanes were calculated using the time-dependent density functional theory. Ultraviolet and visible spectra were determined for all considered systems. The absorption frequencies slightly depend on the radical type and the size of the system. However, the presence of radicals results in significant changes in the relative adsorption intensities of biprismanes with different shapes. We found that doping with methyl radicals and fluorine provided prevalent adsorption intensities of octagonal and hexagonal biprismanes, respectively. The observed effect can be used for optical detection of biprismanes with specific shapes or diameters in their mixture with other silicon structures.

show abstract

Hypercubane covalent crystals: Insight from density functional theory

Maslov

Kochaev

Gimaldinova

et al. 2023

Materials Today Communications

View full text Add to dashboard Cite

The tesseract in two dimensional materials, a DFT approach

Abstract: The tesseract contained 2D material, C24Se12, is an effective molecular sieve with high selectivity to recover helium from natural gas under ambient conditions.

Cited by 3 publications

References 87 publications

Rational design of periodic porous titanium nitride MXene as a multifunctional catalytic membrane

Rational design of periodic porous titanium nitride MXene as a multifunctional catalytic membrane

The effect of doping on the electronic structure and optical properties of silicon biprismanes: DFT and TD-DFT studies

Hypercubane covalent crystals: Insight from density functional theory

Contact Info

Product

Resources

About