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Title: Two-Dimensional C 4 N Global Minima: Unique Structural Topologies and Nanoelectronic Properties

Authors:
 [1];  [2];  [3]; ORCiD logo [4]; ORCiD logo [5]; ORCiD logo [6];  [6]
  1. State Key Lab of Superhard Materials, Jilin University, Changchun 130012, China; College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China
  2. College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China
  3. College of Chemistry and Materials Science, Nanjing Normal University, Nanjing, Jiangsu 210023, China
  4. Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015, United States
  5. Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan 00931, Puerto Rico
  6. State Key Lab of Superhard Materials, Jilin University, Changchun 130012, China
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1388066
DOE Contract Number:
SC0001057
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry. C; Journal Volume: 121; Journal Issue: 5; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), solar (photovoltaic), phonons, thermoelectric, energy storage (including batteries and capacitors), hydrogen and fuel cells, superconductivity, charge transport, mesostructured materials, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Pu, Chunying, Zhou, Dawei, Li, Yafei, Liu, Hanyu, Chen, Zhongfang, Wang, Yanchao, and Ma, Yanming. Two-Dimensional C 4 N Global Minima: Unique Structural Topologies and Nanoelectronic Properties. United States: N. p., 2017. Web. doi:10.1021/acs.jpcc.6b09960.
Pu, Chunying, Zhou, Dawei, Li, Yafei, Liu, Hanyu, Chen, Zhongfang, Wang, Yanchao, & Ma, Yanming. Two-Dimensional C 4 N Global Minima: Unique Structural Topologies and Nanoelectronic Properties. United States. doi:10.1021/acs.jpcc.6b09960.
Pu, Chunying, Zhou, Dawei, Li, Yafei, Liu, Hanyu, Chen, Zhongfang, Wang, Yanchao, and Ma, Yanming. Fri . "Two-Dimensional C 4 N Global Minima: Unique Structural Topologies and Nanoelectronic Properties". United States. doi:10.1021/acs.jpcc.6b09960.
@article{osti_1388066,
title = {Two-Dimensional C 4 N Global Minima: Unique Structural Topologies and Nanoelectronic Properties},
author = {Pu, Chunying and Zhou, Dawei and Li, Yafei and Liu, Hanyu and Chen, Zhongfang and Wang, Yanchao and Ma, Yanming},
abstractNote = {},
doi = {10.1021/acs.jpcc.6b09960},
journal = {Journal of Physical Chemistry. C},
number = 5,
volume = 121,
place = {United States},
year = {Fri Jan 27 00:00:00 EST 2017},
month = {Fri Jan 27 00:00:00 EST 2017}
}
  • The structural, electronic properties and stability of the new MXene compounds—two-dimensional pristine carbonitrides Ti{sub 3}C{sub 2−x}N{sub x} and their hydroxylated derivatives Ti{sub 3}C{sub 2−x}N{sub x}(OH){sub 2} are studied by means of DFTB calculations. The genesis of the properties is discussed in the sequence: binary MXenes Ti{sub 3}C{sub 2} (Ti{sub 3}N{sub 2})→hydroxylated forms Ti{sub 3}C{sub 2}(OH){sub 2} (Ti{sub 3}N{sub 2}(OH){sub 2})→pristine MXene Ti{sub 3}C{sub 2−x}N{sub x}→hydroxylated Ti{sub 3}C{sub 2−x}N{sub x}(OH){sub 2}. All examined materials are metallic-like. The most favorable type of OH-covering is presented by the occupation of the hollow sites between three neighboring carbon (nitrogen) atoms. Two-dimensional MXene carbonitrides withmore » random distribution of C and N atoms are found to be thermodynamically more favorable. - Graphical abstract: The side views of the optimized atomic structures of some examined hydroxylated derivatives of MXene Ti{sub 3}CN and their electronic band structures. Display Omitted - Highlights: • Very recently 2D titanium carbonitrides have been synthesized. • Structural, electronic properties and stability for these materials were evaluated. • The hydroxylated derivatives of 2D titanium carbonitrides are examined.« less
  • The authors discuss the synthesis and structural characterization of (VO){sub 2}(PO{sub 4}){sub 2}H{sub 2}PO{sub 4}{sm_bullet}N{sub 2}C{sub 2}H{sub 10}. The structure consists of V{sup IV}O{sub 6}, V{sup v}O{sub 6}, PO{sub 4}, and H{sub 2}PO{sub 4} polyhedra, connected via V-O-P bonds. 19 refs., 4 figs.
  • A ternary tetrathiafulvalenium (TTF{sup +}) salt, based on the trivalent, paramagnetic, hexanuclear, all-inorganic niobium cluster anion Nb{sub 6}Cl{sub 18}{sup 3{minus}}, has been prepared by electrocrystallization and characterized by single-crystal x-ray diffraction and diffuse scattering as well as variable-temperature ESR studies. (TTF{sup +}){sub 2{sup {minus}}}((Nb{sub 6}Cl{sub 18}){sup 3{minus}})((C{sub 2}H{sub 5}){sub 4}N{sup +})(CH{sub 3}CN) is insulating, and the tetragonal (space group P4{sub 2}/ncm) lattice parameters at 140 K are a = 17.929 (6), c = 15.798 (3) {angstrom}, and V = 5,079.0 {angstrom}{sup 3}. The structure presents a rock salt framework with the tetrahedral interstices selectively occupied by tetraethylammonium cations and acetonitrilemore » molecules.« less
  • The reactions of the cis-dioxorhenium(VII)-catecholate complex [(CH{sub 3}CH{sub 2}){sub 4}N][ReO{sub 2}(O{sub 2}C{sub 6}H{sub 4}){sub 2}] (1) with either monosubstituted organohydrazines (C{sub 6}H{sub 5}NHNH{sub 2}; 4-BrC{sub 6}H{sub 4}NHNH{sub 2}) or 1,1 disubstituted organohydrazines (Ph{sub 2-}NNH{sub 2}) yield the cis-bis(diazenido) core complexes [(CH{sub 3}CH{sub 2}){sub 4}N][Re(NNR){sub 2}(O{sub 2}C{sub 6}H{sub 4}){sub 2}] (5, R = C{sub 6}H{sub 5}; 6, R = 4-BrC{sub 6}H{sub 4}) and the cis-bis(hydrazido) core species [(CH{sub 3}CH{sub 2}){sub 4}N][Re(NNPh{sub 2}){sub 2}(O{sub 2}C36H{sub 4}){sub 2}(O{sub 2}C36H{sub 4}){sub 2}] (7). Elution of 5 in a 3:1 mixture of toluene/methanol on a column of silica gel resulted in cation exchange to givemore » Na[Re(NNPh){sub 2}-(O{sub 2}C{sub 6}H{sub 4}){sub 2}]{center_dot}CH{sub 3}CN (8) as a one-dimensional polymer ([Na(CH{sub 3}CN)]{sup +}[Re(NNPh){sub 2}(O{sub 2}C{sub 6}H{sub 4}){sub 2}]{sup {minus}}){sub 2}. Crystal data for C{sub 32}H{sub 38}N{sub 5}O{sub 4}Re (5): P2{sub 1}/c,a = 14.458(3) {angstrom}, b = 10.436(2) {angstrom}, c = 21.767(4) {angstrom}, {beta} = 107.04(3){degrees}, V = 3140(2) {angstrom}{sup 3}, Z = 4, D {sub calc} = 1.572 g cm{sup {minus}3}; structure solution and refinement based on 3256 reflections with I{sub o} {ge} 3{sigma}(I{sub o}) converged at R = 0.053. Crystal data for C{sub 44}H{sub 48}N{sub 5}O{sub 4}Re (7): P1, a = 11.660(2) {angstrom}, b = 11.864(2) {angstrom}, c = 15.400(2) {angstrom}, {alpha} = 107.12(3){degrees}, {beta} = 94.99(3){degrees}, {gamma} = 97.61(3){degrees}, V = 2000(1) {angstrom}{sup 3}, Z = 2, D{sub calc} = 1.490 g cm{sup {minus}3}; 3702 reflections, R = 0.0534. Crystal data for C{sub 26}H{sub 18}N{sub 5}NaO{sub 4}Re (8): P2/n, a = 5.785(1) {angstrom}, b = 9.670(2) {angstrom}, c = 23.142(5) {angstrom}. {beta} = 90.91(30)degrees, V = 1294.4(7) {angstrom}{sup 3}, Z = 2, D{sub calc} = 1.737 g cm{sup {minus}3}; 1517 reflections, R = 0.049.« less
  • The {beta}''-(BEDT-TTF){sub 4}A{sup I}[M{sup III}(C{sub 2}O{sub 4}){sub 3}] . G(A{sup I}=NH{sub 4}{sup +}, H{sub 3}O{sup +}, K{sup +}, Rb{sup +}; M{sup III}=Fe, Cr; G = 'guest' solvent molecule) family of layered molecular conductors with magnetic metal oxalate anions exhibits a pronounced dependence of the conducting properties on the type of neutral solvent molecules introduced into the complex anion layer. A new organic dichlorobenzene (C{sub 6}H{sub 4}Cl{sub 2})-containing conductor of this family, namely, {beta}''-(BEDT-TTF){sub 4}H{sub 3}O[Fe(C{sub 2}O{sub 4}){sub 3}] . C{sub 6}H{sub 4}Cl{sub 2}, is synthesized. The structure of the synthesized single crystals studied by X-ray diffraction is characterized by themore » following parameters: a = 10.421(1) A, b= 19.991(2) A, c= 35.441(3) A, {beta} = 92.87(1){sup o}, V= 7374(1) A{sup 3}, space groupC2/c, and Z = 4. In the temperature range 0.5 and 2-300 K, the conductivity of the crystals is metallic without changing into a superconducting state. The magnetotransport properties of the crystals are examined in magnetic fields up to 17 T at T = 0.5 K. In fields higher than 10 T, Shubnikov-de Haas oscillations are detected, and the Fourier spectrum of these oscillations contains two frequencies with maximum amplitudes of about 80 and 375 T. The experimental results are compared with the related data obtained for other phases of this family. The possible structural mechanisms of the effect of a guest solvent molecule on the transport properties of the {beta}''-(BEDT-TTF){sub 4}A{sup I}[M{sup III}(C{sub 2}O{sub 4}){sub 3}] . G crystals are analyzed.« less