Torsional instability in the single-chain limit of a transition metal trichalcogenide

doi:10.1126/science.aat4749

Title: Torsional instability in the single-chain limit of a transition metal trichalcogenide

Abstract

The scientific bounty resulting from the successful isolation of few to single layers of two-dimensional materials suggests that related new physics resides in the few- to single-chain limit of one-dimensional materials. We report the synthesis of the quasi–one-dimensional transition metal trichalcogenide NbSe ₃ (niobium triselenide) in the few-chain limit, including the realization of isolated single chains. The chains are encapsulated in protective boron nitride or carbon nanotube sheaths to prevent oxidation and to facilitate characterization. Transmission electron microscopy reveals static and dynamic structural torsional waves not found in bulk NbSe ₃ crystals. Electronic structure calculations indicate that charge transfer drives the torsional wave instability. Very little covalent bonding is found between the chains and the nanotube sheath, leading to relatively unhindered longitudinal and torsional dynamics for the encapsulated chains.

Authors:

Pham, Thang; Oh, Sehoon;

; Onishi, Seita; Kisielowski, Christian; Cohen, Marvin L.;

Publication Date:: 2018-07-19

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

OSTI Identifier:: 1460921

Alternate Identifier(s):: OSTI ID: 1530369

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Published Article

Journal Name:: Science

Additional Journal Information:: Journal Name: Science Journal Volume: 361 Journal Issue: 6399; Journal ID: ISSN 0036-8075

Publisher:: AAAS

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Pham, Thang, Oh, Sehoon, Stetz, Patrick, Onishi, Seita, Kisielowski, Christian, Cohen, Marvin L., and Zettl, Alex. Torsional instability in the single-chain limit of a transition metal trichalcogenide.  United States: N. p., 2018. 
        Web.  doi:10.1126/science.aat4749.

Copy to clipboard


                    Pham, Thang, Oh, Sehoon, Stetz, Patrick, Onishi, Seita, Kisielowski, Christian, Cohen, Marvin L., & Zettl, Alex. Torsional instability in the single-chain limit of a transition metal trichalcogenide.  United States.  doi:10.1126/science.aat4749.

Copy to clipboard


                    Pham, Thang, Oh, Sehoon, Stetz, Patrick, Onishi, Seita, Kisielowski, Christian, Cohen, Marvin L., and Zettl, Alex. Thu .  
        "Torsional instability in the single-chain limit of a transition metal trichalcogenide".  United States.  doi:10.1126/science.aat4749.

Copy to clipboard


                    
@article{osti_1460921,

  title        = {Torsional instability in the single-chain limit of a transition metal trichalcogenide},

  author       = {Pham, Thang and Oh, Sehoon and Stetz, Patrick and Onishi, Seita and Kisielowski, Christian and Cohen, Marvin L. and Zettl, Alex},

  abstractNote = {The scientific bounty resulting from the successful isolation of few to single layers of two-dimensional materials suggests that related new physics resides in the few- to single-chain limit of one-dimensional materials. We report the synthesis of the quasi–one-dimensional transition metal trichalcogenide NbSe 3 (niobium triselenide) in the few-chain limit, including the realization of isolated single chains. The chains are encapsulated in protective boron nitride or carbon nanotube sheaths to prevent oxidation and to facilitate characterization. Transmission electron microscopy reveals static and dynamic structural torsional waves not found in bulk NbSe 3 crystals. Electronic structure calculations indicate that charge transfer drives the torsional wave instability. Very little covalent bonding is found between the chains and the nanotube sheath, leading to relatively unhindered longitudinal and torsional dynamics for the encapsulated chains.},

  doi          = {10.1126/science.aat4749},

  journal      = {Science},

  number       = 6399,

  volume       = 361,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Publisher's Version of Record
DOI: 10.1126/science.aat4749

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 1 work

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Two-dimensional atomic crystals
journal, July 2005

Novoselov, K. S.; Jiang, D.; Schedin, F.
Proceedings of the National Academy of Sciences, Vol. 102, Issue 30, p. 10451-10453
DOI: 10.1073/pnas.0502848102

Charge-density-wave structure in ${NbSe}_{3}$ determined by scanning tunneling microscopy
journal, March 1991

Dai, Zhenxi; Slough, C. G.; Coleman, R. V.
Physical Review Letters, Vol. 66, Issue 10
DOI: 10.1103/PhysRevLett.66.1318

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials
journal, July 2001

Theurich, Gerhard; Hill, Nicola A.
Physical Review B, Vol. 64, Issue 7
DOI: 10.1103/PhysRevB.64.073106

Inelastic electron irradiation damage in hexagonal boron nitride
journal, May 2015

Cretu, Ovidiu; Lin, Yung-Chang; Suenaga, Kazutomo
Micron, Vol. 72
DOI: 10.1016/j.micron.2015.02.002

Instrumental requirements for the detection of electron beam-induced object excitations at the single atom level in high-resolution transmission electron microscopy
journal, January 2015

Kisielowski, C.; Specht, P.; Gygax, S. M.
Micron, Vol. 68
DOI: 10.1016/j.micron.2014.07.010

Formation and Properties of Selenium Double-Helices inside Double-Wall Carbon Nanotubes: Experiment and Theory
journal, May 2013

Fujimori, Toshihiko; dos Santos, Renato Batista; Hayashi, Takuya
ACS Nano, Vol. 7, Issue 6
DOI: 10.1021/nn4019703

Efficacious Form for Model Pseudopotentials
journal, May 1982

Kleinman, Leonard; Bylander, D. M.
Physical Review Letters, Vol. 48, Issue 20
DOI: 10.1103/PhysRevLett.48.1425

Packing C60 in Boron Nitride Nanotubes
journal, April 2003

Mickelson, W.
Science, Vol. 300, Issue 5618
DOI: 10.1126/science.1082346

Scaled Synthesis of Boron Nitride Nanotubes, Nanoribbons, and Nanococoons Using Direct Feedstock Injection into an Extended-Pressure, Inductively-Coupled Thermal Plasma
journal, July 2014

Fathalizadeh, Aidin; Pham, Thang; Mickelson, William
Nano Letters, Vol. 14, Issue 8
DOI: 10.1021/nl5022915

Scanning tunnelling microscopy of charge-density waves in transition metal chalcogenides
journal, December 1988

Coleman, R. V.; Giambattista, B.; Hansma, P. K.
Advances in Physics, Vol. 37, Issue 6
DOI: 10.1080/00018738800101439

Atomically Thin ${MoS}_{2}$ A New Direct-Gap Semiconductor
journal, September 2010

Mak, Kin Fai; Lee, Changgu; Hone, James
Physical Review Letters, Vol. 105, Issue 13, Article No.136805
DOI: 10.1103/PhysRevLett.105.136805

Self-consistent pseudopotential method for localized configurations: Molecules
journal, December 1975

Cohen, Marvin L.; Schlüter, M.; Chelikowsky, James R.
Physical Review B, Vol. 12, Issue 12
DOI: 10.1103/PhysRevB.12.5575

One-Dimensional Conduction in Charge-Density-Wave Nanowires
journal, October 2004

Slot, E.; Holst, M. A.; van der Zant, H. S. J.
Physical Review Letters, Vol. 93, Issue 17
DOI: 10.1103/PhysRevLett.93.176602

Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004

Novoselov, K. S.
Science, Vol. 306, Issue 5696, p. 666-669
DOI: 10.1126/science.1102896

Charge-density waves in NbSe ₃ at 145K: crystal structures, X-ray and electron diffraction studies
journal, October 1978

Hodeau, J. L.; Marezio, M.; Roucau, C.
Journal of Physics C: Solid State Physics, Vol. 11, Issue 20
DOI: 10.1088/0022-3719/11/20/009

Structural Distortions and Charge Density Waves in Iodine Chains Encapsulated inside Carbon Nanotubes
journal, May 2017

Komsa, Hannu-Pekka; Senga, Ryosuke; Suenaga, Kazutomo
Nano Letters, Vol. 17, Issue 6
DOI: 10.1021/acs.nanolett.7b00969

The SIESTA method for ab initio order- N materials simulation
journal, March 2002

Soler, José M.; Artacho, Emilio; Gale, Julian D.
Journal of Physics: Condensed Matter, Vol. 14, Issue 11
DOI: 10.1088/0953-8984/14/11/302

Opening carbon nanotubes with oxygen and implications for filling
journal, April 1993

Ajayan, P. M.; Ebbesen, T. W.; Ichihashi, T.
Nature, Vol. 362, Issue 6420
DOI: 10.1038/362522a0

Quality Heterostructures from Two-Dimensional Crystals Unstable in Air by Their Assembly in Inert Atmosphere
journal, July 2015

Cao, Y.; Mishchenko, A.; Yu, G. L.
Nano Letters, Vol. 15, Issue 8
DOI: 10.1021/acs.nanolett.5b00648

Carbon cage structures in single wall carbon nanotubes: a new class of materials
journal, January 2000

Luzzi, David E.; Smith, Brian W.
Carbon, Vol. 38, Issue 11-12
DOI: 10.1016/S0008-6223(00)00088-9

Observing Atoms at Work by Controlling Beam-Sample Interactions
journal, June 2015

Kisielowski, Christian
Advanced Materials, Vol. 27, Issue 38
DOI: 10.1002/adma.201500082

Efficient pseudopotentials for plane-wave calculations
journal, January 1991

Troullier, N.; Martins, José Luriaas
Physical Review B, Vol. 43, Issue 3
DOI: 10.1103/PhysRevB.43.1993

Similar Records in DOE PAGES and OSTI.GOV collections:

Comparison of the electronic structures of layered transition-metal trichalcogenides TaSe sub 3 , TaS sub 3 , and NbSe sub 3

Journal Article Canadell, E ; Rachidi, I E.I. ; Pouget, J P ; ... - Inorganic Chemistry; (USA)

The electronic structures of the three layered transition metal-trichalcogenides NbSe{sub 3}, TaS{sub 3}, and TaSe{sub 3} were examined by performing tight-binding band electronic structure calculations. The Fermi surfaces of these materials were also calculated to analyze their metallic and/or charge density wave properties. In these trichalcogenides MX{sub 3} (M = Nb, Ta; X = S, Se) made up of prismatic MX{sub 3} chains, the broken X-X bonds of their equilateral-like MX{sub 3} chains and the short intra- and interlayer X{hor ellipsis}X contacts are found to be crucial for the semimetallic properties of TaSe{sub 3} and for the charge density wavemore »« less
DOI: 10.1021/ic00332a024
Diverse and tunable electronic structures of single-layer metal phosphorus trichalcogenides for photocatalytic water splitting

Journal Article Liu, Jian ; Beijing Computational Science Research Center, Beijing 100084 ; College of Electrical and Information Engineering, Hunan Institute of Engineering, Xiangtan 411105, Hunan ; ... - Journal of Chemical Physics

The family of bulk metal phosphorus trichalcogenides (APX{sub 3}, A = M{sup II}, M{sub 0.5}{sup I}M{sub 0.5}{sup III}; X = S, Se; M{sup I}, M{sup II}, and M{sup III} represent Group-I, Group-II, and Group-III metals, respectively) has attracted great attentions because such materials not only own magnetic and ferroelectric properties, but also exhibit excellent properties in hydrogen storage and lithium battery because of the layered structures. Many layered materials have been exfoliated into two-dimensional (2D) materials, and they show distinct electronic properties compared with their bulks. Here we present a systematical study of single-layer metal phosphorus trichalcogenides by density functionalmore »« less
DOI: 10.1063/1.4863695
The selenide systems of niobium and tantalum

Journal Article Kikkawa, S ; Shinya, K ; Koizumi, M - J. Solid State Chem.; (United States)

The selenide systems of niobium and tantalum were investigated under high pressures in the composition limits of MX/sub 2/ to MX/sub 3/. Two distinct phases, NbSe/sub 2/ and NbSe/sub 3/, were obtained in the niobium system. In the tantalum system, there were three phases, TaSe/sub 2/, ''TaSe/sub 3/,'' which has been thought of as a triselenide, and stoichiometric TaSe/sub 3/. The ratio of Se/Ta in ''TaSe/sub 3/'' was 2.8. Conversions of the triselenides under high pressure to NbSe/sub 2/ or TaSe/sub 2/ were observed at the starting composition of Se/M = 2.0 and to ''TaSe/sub 3/'' at Se/Ta = 2.8.
DOI: 10.1016/0022-4596(82)90152-9
Spectroscopy of dichalcogenides and trichalcogenides using scanning tunneling microscopy

Journal Article Wang, Chen ; Slough, C G ; Coleman, R V

The scanning tunneling microscope has been used to measure the charge-density wave (CDW) energy gap in the layer structure compounds 1T-TaSe{sub 2}, 1T-TaS{sub 2}, 1T-VSe{sub 2}, 1T-TiS{sub 2}, 2H-TaSe{sub 2}, 2H-TaS{sub 2} and 2H-NbSe{sub 2}. The measured values show a systematic dependence on the strength of the CDW and calculated values of 2{Delta}/k{sub {Beta}}T{sub c} are compared. CDW gap measurements on the trichalcogenide compounds NbSe{sub 3} and TaS{sub 3} are also included.
Electronic and structural properties of extended-chain compounds and polymers

Journal Article Springborg, M - International Journal of Quantum Chemistry

Results of density functional calculations on infinite, periodic chains are reported. The method that is applied is based on linearized muffin-tin orbitals as basis functions, although the full potential and not only its muffin-tin part is included in the calculations. Special emphasis is put on analyzing the interatomic interactions by means of crystal-orbital overlap or Hamilton populations (COOP and COHP, respectively). As examples of conjugated polymers, trans-polyacetylene and polycarbonitrile are studied. Here, in particular, the existence of a bond length alternation is discussed. Subsequently, PtS{sub 2} (both without and with K counterions) and NbSe{sub 3} chains are considered. For themore »« less
DOI: 10.1002/(SICI)1097-461X(2000)77:5<843::AID-QUA6>3.0.CO;2-6

Similar Records

Title: Torsional instability in the single-chain limit of a transition metal trichalcogenide

Abstract

Citation Formats

Two-dimensional atomic crystals journal, July 2005

Charge-density-wave structure in NbSe 3 determined by scanning tunneling microscopy journal, March 1991

Generalized Gradient Approximation Made Simple journal, October 1996

Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials journal, July 2001

Inelastic electron irradiation damage in hexagonal boron nitride journal, May 2015

Instrumental requirements for the detection of electron beam-induced object excitations at the single atom level in high-resolution transmission electron microscopy journal, January 2015

Formation and Properties of Selenium Double-Helices inside Double-Wall Carbon Nanotubes: Experiment and Theory journal, May 2013

Efficacious Form for Model Pseudopotentials journal, May 1982

Packing C60 in Boron Nitride Nanotubes journal, April 2003

Scaled Synthesis of Boron Nitride Nanotubes, Nanoribbons, and Nanococoons Using Direct Feedstock Injection into an Extended-Pressure, Inductively-Coupled Thermal Plasma journal, July 2014

Scanning tunnelling microscopy of charge-density waves in transition metal chalcogenides journal, December 1988

Atomically Thin MoS2 A New Direct-Gap Semiconductor journal, September 2010

Self-consistent pseudopotential method for localized configurations: Molecules journal, December 1975

One-Dimensional Conduction in Charge-Density-Wave Nanowires journal, October 2004

Electric Field Effect in Atomically Thin Carbon Films journal, October 2004

Charge-density waves in NbSe 3 at 145K: crystal structures, X-ray and electron diffraction studies journal, October 1978

Structural Distortions and Charge Density Waves in Iodine Chains Encapsulated inside Carbon Nanotubes journal, May 2017

The SIESTA method for ab initio order- N materials simulation journal, March 2002

Opening carbon nanotubes with oxygen and implications for filling journal, April 1993

Quality Heterostructures from Two-Dimensional Crystals Unstable in Air by Their Assembly in Inert Atmosphere journal, July 2015

Carbon cage structures in single wall carbon nanotubes: a new class of materials journal, January 2000

Observing Atoms at Work by Controlling Beam-Sample Interactions journal, June 2015

Efficient pseudopotentials for plane-wave calculations journal, January 1991

Two-dimensional atomic crystals
journal, July 2005

Charge-density-wave structure in ${NbSe}_{3}$ determined by scanning tunneling microscopy
journal, March 1991

Generalized Gradient Approximation Made Simple
journal, October 1996

Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials
journal, July 2001

Inelastic electron irradiation damage in hexagonal boron nitride
journal, May 2015

Instrumental requirements for the detection of electron beam-induced object excitations at the single atom level in high-resolution transmission electron microscopy
journal, January 2015

Formation and Properties of Selenium Double-Helices inside Double-Wall Carbon Nanotubes: Experiment and Theory
journal, May 2013

Efficacious Form for Model Pseudopotentials
journal, May 1982

Packing C60 in Boron Nitride Nanotubes
journal, April 2003

Scaled Synthesis of Boron Nitride Nanotubes, Nanoribbons, and Nanococoons Using Direct Feedstock Injection into an Extended-Pressure, Inductively-Coupled Thermal Plasma
journal, July 2014

Scanning tunnelling microscopy of charge-density waves in transition metal chalcogenides
journal, December 1988

Atomically Thin ${MoS}_{2}$ A New Direct-Gap Semiconductor
journal, September 2010

Self-consistent pseudopotential method for localized configurations: Molecules
journal, December 1975

One-Dimensional Conduction in Charge-Density-Wave Nanowires
journal, October 2004

Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004

Charge-density waves in NbSe ₃ at 145K: crystal structures, X-ray and electron diffraction studies
journal, October 1978

Structural Distortions and Charge Density Waves in Iodine Chains Encapsulated inside Carbon Nanotubes
journal, May 2017

The SIESTA method for ab initio order- N materials simulation
journal, March 2002

Opening carbon nanotubes with oxygen and implications for filling
journal, April 1993

Quality Heterostructures from Two-Dimensional Crystals Unstable in Air by Their Assembly in Inert Atmosphere
journal, July 2015

Carbon cage structures in single wall carbon nanotubes: a new class of materials
journal, January 2000

Observing Atoms at Work by Controlling Beam-Sample Interactions
journal, June 2015

Efficient pseudopotentials for plane-wave calculations
journal, January 1991