Superhard three-dimensional carbon with one-dimensional conducting channels

2020 ◽  
Vol 44 (45) ◽  
pp. 19789-19795
Author(s):  
Wei Zhang ◽  
Changchun Chai ◽  
Qingyang Fan ◽  
Yanxing Song ◽  
Yintang Yang
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
First Principles Calculations ◽  
Carbon Allotrope ◽  
One Dimensional ◽  
Dimensional Network

C10: A superhard sp2 + sp3 hybridized carbon allotrope with a three-dimensional network and one-dimensional conducting channels as predicted by first principles calculations.

Electrical and lithium ion dynamics in Li2IrO3 from density functional theory study

RSC Advances ◽  
2014 ◽  
Vol 4 (80) ◽  
pp. 42462-42466 ◽  
Author(s):  
Yongchang Chen ◽  
Miao Huo ◽  
Lijuan Song ◽  
Zhaolin Sun
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Three Dimensional ◽  
Lithium Ion ◽  
Ion Dynamics ◽  
First Principles Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Dimensional Network ◽  
Related Point

A three-dimensional network for the transport of Li-related point defects in layered Li2IrO3 based on first-principles calculations

scholarly journals Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: a first-principles study

2018 ◽  
Vol 6 (45) ◽  
pp. 22721-22730 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Weijie Meng ◽  
Donglin Han ◽  
Tetsuya Uda
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Proton Conduction ◽  
Atomic Scale ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
First Principles Study

The atomic-scale picture of proton conduction in highly doped barium zirconate has theoretically been clarified using first-principles calculations.

One-dimensional transition metal dihalide nanowires as robust bipolar magnetic semiconductors

Nanoscale ◽  
2020 ◽  
Vol 12 (16) ◽  
pp. 8942-8948
Author(s):  
Xingyi Tan ◽  
Lili Liu ◽  
Hui Xiang ◽  
Gui-Fang Du ◽  
Ao Lou ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Magnetic Semiconductors ◽  
First Principles Calculations ◽  
One Dimensional ◽  
New Family

Herein, a new family of 1D transition metal dihalide (TMCl2) nanowires are proposed by using first-principles calculations.

One-dimensional CuIIcoordination polymers containingC2h-symmetric 1,1′:4′,1′′-terphenyl-3,3′-dicarboxylate linkers

2015 ◽  
Vol 71 (10) ◽  
pp. 929-935 ◽  
Author(s):  
Hyun-Chul Kim ◽  
Ja-Min Gu ◽  
Seong Huh ◽  
Chul-Hyun Yo ◽  
Youngmee Kim
Keyword(s):  
Coordination Polymers ◽  
Three Dimensional ◽  
Polymer Chains ◽  
Water Molecules ◽  
Binding Modes ◽  
Bridging Ligands ◽  
One Dimensional ◽  
X Ray Crystallography ◽  
Dimensional Network ◽  
The One

Two new one-dimensional CuIIcoordination polymers (CPs) containing theC2h-symmetric terphenyl-based dicarboxylate linker 1,1′:4′,1′′-terphenyl-3,3′-dicarboxylate (3,3′-TPDC), namelycatena-poly[[bis(dimethylamine-κN)copper(II)]-μ-1,1′:4′,1′′-terphenyl-3,3′-dicarboxylato-κ4O,O′:O′′:O′′′] monohydrate], {[Cu(C20H12O4)(C2H7N)2]·H2O}n, (I), andcatena-poly[[aquabis(dimethylamine-κN)copper(II)]-μ-1,1′:4′,1′′-terphenyl-3,3′-dicarboxylato-κ2O3:O3′] monohydrate], {[Cu(C20H12O4)(C2H7N)2(H2O)]·H2O}n, (II), were both obtained from two different methods of preparation: one reaction was performed in the presence of 1,4-diazabicyclo[2.2.2]octane (DABCO) as a potential pillar ligand and the other was carried out in the absence of the DABCO pillar. Both reactions afforded crystals of different colours,i.e.violet plates for (I) and blue needles for (II), both of which were analysed by X-ray crystallography. The 3,3′-TPDC bridging ligands coordinate the CuIIions in asymmetric chelating modes in (I) and in monodenate binding modes in (II), forming one-dimensional chains in each case. Both coordination polymers contain two coordinated dimethylamine ligands in mutuallytranspositions, and there is an additional aqua ligand in (II). The solvent water molecules are involved in hydrogen bonds between the one-dimensional coordination polymer chains, forming a two-dimensional network in (I) and a three-dimensional network in (II).

The role of the geoid in one-, two-, and three-dimensional network adjustments

CISM journal ◽  
1990 ◽  
Vol 44 (1) ◽  
pp. 9-18 ◽  
Author(s):  
Michael G. Sideris
Keyword(s):  
Three Dimensional ◽  
One Dimensional ◽  
Control Networks ◽  
Deflections Of The Vertical ◽  
Dimensional Network ◽  
3D Network ◽  
Computational Procedures ◽  
The One ◽  
2D And 3D

The geoid and its horizontal derivatives, the deflections of the vertical, play an important role in the adjustment of geodetic networks. In the one-dimensional (1D) case, represented typically by networks of orthometric heights, the geoid provides the reference surface for the measurements. In the two-dimensional (2D) adjustment of horizontal control networks, the geoidal undulations N and deflections of the vertical ξ, η are needed for the reduction of the measured quantities onto the reference ellipsoid. In the three-dimensional (3D) adjustment, N and ξ, η are basically required to relate geodetic and astronomic quantities. The paper presents the major gravimetric methods currently used for predicting ξ, η and N, and briefly intercompares them in terms of accuracy, efficiency, and data required. The effects of N, ξ, η on various quantities used in the ID, 2D, and 3D network adjustments are described explicitly for each case and formulas are given for the errors introduced by either neglecting or using erroneous N, ξ, η in the computational procedures.

A three-dimensional mixed-valence CuII/CuIcoordination polymer constructed from biphenyl-3,4′,5-tricarboxylate and 1,4-bis(1H-imidazol-1-yl)benzene ligands

2016 ◽  
Vol 72 (4) ◽  
pp. 358-362
Author(s):  
Ya-Hui Liu ◽  
Li-Ping Lu ◽  
Miao-Li Zhu ◽  
Feng Su
Keyword(s):  
Mixed Valence ◽  
Three Dimensional ◽  
Solvothermal Reaction ◽  
Reaction Conditions ◽  
One Dimensional ◽  
Trigonal Bipyramidal ◽  
Dimensional Network ◽  
Potential Applications ◽  
Coordinated Water ◽  
Distorted Trigonal Bipyramidal

Coordination polymers (CPs) built by coordination bonds between metal ions/clusters and multidentate organic ligands exhibit fascinating structural topologies and potential applications as functional solid materials. The title coordination polymer, poly[diaquabis(μ4-biphenyl-3,4′,5-tricarboxylato-κ4O3:O3′:O4′:O5)tris[μ2-1,4-bis(1H-imidazol-1-yl)benzene-κ2N3:N3′]dicopper(II)dicopper(I)], [CuII2CuI2(C15H7O6)2(C12H10N4)3(H2O)2]n, was crystallized from a mixture of biphenyl-3,4′,5-tricarboxylic acid (H3bpt), 1,4-bis(1H-imidazol-1-yl)benzene (1,4-bib) and copper(II) chloride in a water–CH3CN mixture under solvothermal reaction conditions. The asymmetric unit consists of two crystallographically independent Cu atoms, one of which is CuII, while the other has been reduced to the CuIion. The CuIIcentre is pentacoordinated by three O atoms from three bpt3−ligands, one N atom from a 1,4-bib ligand and one O atom from a coordinated water molecule, and the coordination geometry can be described as distorted trigonal bipyramidal. The CuIatom exhibits a T-shaped geometry (CuN2O) coordinated by one O atom from a bpt3−ligand and two N atoms from two 1,4-bib ligands. The CuIIatoms are extended by bpt3−and 1,4-bib linkers to generate a two-dimensional network, while the CuIatoms are linked by 1,4-bib ligands, forming one-dimensional chains along the [20\overline{1}] direction. In addition, the completely deprotonated μ4-η1:η1:η1:η1bpt3−ligands bridge one CuIand three CuIIcations along thea(or [100]) direction to form a three-dimensional framework with a (103)2(10)2(42.6.102.12)2(42.6.82.10)2(8) topologyviaa 2,2,3,4,4-connected net. An investigation of the magnetic properties indicated a very weak ferromagnetic behaviour.

scholarly journals (E)-4-Methyl-N′-[(4-oxo-4H-chromen-3-yl)methylidene]benzohydrazide

2014 ◽  
Vol 70 (5) ◽  
pp. o565-o565 ◽  
Author(s):  
Yoshinobu Ishikawa ◽  
Kohzoh Watanabe
Keyword(s):  
Benzene Ring ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
One Dimensional ◽  
Π Stacking ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Group Centroid ◽  
Centrosymmetric Dimers

In the title chromone-tethered benzohydrazide derivative, C18H14N2O3, the 4H-chromen-4-one and the –CH=N–NH–CO– units are each essentially planar, with the largest deviations from thei planes being 0.052 (2) and 0.003 (2) Å, respectively. The dihedral angles between the 4H-chromen-4-one and the –CH=N–NH–CO– units, the 4H-chromen-4-one unit and the benzene ring of the 4-tolyl group, and the benzene ring of the 4-tolyl group and the –CH=N–NH–CO– unit are 8.09 (7), 9.94 (5) and 17.97 (8)°, respectively. In the crystal, the molecules form two types of centrosymmetric dimers: one by N—H...O hydrogen bonds and the other by π–π stacking interactions between the 4H-chromen-4-one unit and the 4-tolyl group [centroid–centroid distance = 3.641 (5) Å]. These dimers form one-dimensional assemblies extending along thea-axis direction. Additional π–π stacking interactions between two 4H-chromen-4-one units [centroid–centroid distance = 3.591 (5) Å] and two 4-tolyl groups [centroid–centroid distance = 3.792 (5) Å] organize the molecules into a three-dimensional network.

catena-Poly[[di-μ2-aqua-hexaaquabis(μ3-4-oxidopyridine-2,6-dicarboxylato)trimanganese(II)] trihydrate]: a new one-dimensional coordination polymer based on a trinuclear MnIIcomplex of chelidamic acid

2013 ◽  
Vol 69 (10) ◽  
pp. 1140-1143 ◽  
Author(s):  
Masoud Mirzaei ◽  
Hossein Eshtiagh-Hosseini ◽  
Zahra Karrabi ◽  
Behrouz Notash
Keyword(s):  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
Water Clusters ◽  
Repeat Unit ◽  
Three Dimensional ◽  
Pentagonal Bipyramid ◽  
Bridging Ligands ◽  
One Dimensional ◽  
Chelidamic Acid ◽  
Dimensional Network

4-Hydroxypyridine-2,6-dicarboxylic acid (chelidamic acid, hypydc[H]H2) reacts with MnCl2·2H2O in the presence of piperazine in water to afford the title complex, {[Mn3(C7H2NO5)2(H2O)8]·3H2O}nor {[Mn3(hypydc)2(H2O)8]·3H2O}n. This compound is a one-dimensional coordination polymer, with the twofold symmetric repeat unit containing three metal centres. Two different coordination geometries are observed for the two independent MnIImetal centres,viz.a distorted pentagonal bipyramid and a distorted octahedron. The 4-oxidopyridine-2,6-dicarboxylate anions and two of the water molecules act as bridging ligands. The zigzag-like geometry of the coordination polymer is stabilized by hydrogen bonds. O—H...O and C—H...O hydrogen bonds and water clusters consolidate the three-dimensional network structure.

Theoretical Study of Atoms Filled in Carbon Nanotubes

2016 ◽  
Vol 13 (10) ◽  
pp. 6974-6977
Author(s):  
Shuwen Cui ◽  
Weiwei Liu ◽  
Xiaosong Wang
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Local Density ◽  
First Principles Calculations ◽  
Functional Theory ◽  
One Dimensional ◽  
Local Density Functional Theory ◽  
Foreign Materials

The nano-sized quasi-one dimensional hollow cores of carbon nanotubes make it possible for them to be filled with and wetted by foreign materials. With C, S and Se atoms as example, we have studied the filling and wetting of these atoms into carbon nanotubes from local density functional theory in first principles calculations. The results suggest that the effect of nanotube length is negligible when it exceeds 3.6 Å, there is a relation between nanotube diameter and filling and wetting. Our studies would be important implications for the further use of carbon nanotubes.

Sign in / Sign up

Export Citation Format

Share Document