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Title: Quasiphase Transition in a Single File of Water Molecules Encapsulated in (6,5) Carbon Nanotubes Observed by Temperature-Dependent Photoluminescence Spectroscopy

Abstract

Molecules confined inside single-walled carbon nanotubes (SWCNTs) behave quite differently from their bulk analogues. In this work we present temperature-dependent (4.2 K up to room temperature) photoluminescence (PL) spectra of water-filled and empty single-chirality (6,5) SWCNTs. Superimposed on a linear temperature-dependent PL spectral shift of the empty SWCNTs, an additional stepwise PL spectral shift of the water-filled SWCNTs is observed at ~ 150 K . With the empty SWCNTs serving as an ideal reference system, we assign this shift to temperature-induced changes occurring in the single-file chain of water molecules encapsulated in the tubes. Our molecular dynamics simulations further support the occurrence of a quasiphase transition of the orientational order of the water dipoles in the single-file chain.

Authors:
 [1];  [2];  [2]; ORCiD logo [3]; ORCiD logo [3]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials
  2. Univ. of Antwerp (Belgium). Experimental Condensed Matter Physics Lab.
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; Research Foundation-Flanders (FWO); Hercules Foundation; European Research Council (ERC)
OSTI Identifier:
1473797
Alternate Identifier(s):
OSTI ID: 1339189
Report Number(s):
LA-UR-17-21871
Journal ID: ISSN 0031-9007; PRLTAO
Grant/Contract Number:  
AC52-06NA25396; G040011N; G021112N; 1513513N; 1512716N; AUHA/13006; 679841
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 118; Journal Issue: 2; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; 36 MATERIALS SCIENCE; phase transitions; 1-dimensional systems; nanotubes; cryogenics; molecular dynamics; photoluminescence; single molecule techniques

Citation Formats

Ma, Xuedan, Cambré, Sofie, Wenseleers, Wim, Doorn, Stephen K., and Htoon, Han. Quasiphase Transition in a Single File of Water Molecules Encapsulated in (6,5) Carbon Nanotubes Observed by Temperature-Dependent Photoluminescence Spectroscopy. United States: N. p., 2017. Web. doi:10.1103/PhysRevLett.118.027402.
Ma, Xuedan, Cambré, Sofie, Wenseleers, Wim, Doorn, Stephen K., & Htoon, Han. Quasiphase Transition in a Single File of Water Molecules Encapsulated in (6,5) Carbon Nanotubes Observed by Temperature-Dependent Photoluminescence Spectroscopy. United States. doi:10.1103/PhysRevLett.118.027402.
Ma, Xuedan, Cambré, Sofie, Wenseleers, Wim, Doorn, Stephen K., and Htoon, Han. Thu . "Quasiphase Transition in a Single File of Water Molecules Encapsulated in (6,5) Carbon Nanotubes Observed by Temperature-Dependent Photoluminescence Spectroscopy". United States. doi:10.1103/PhysRevLett.118.027402. https://www.osti.gov/servlets/purl/1473797.
@article{osti_1473797,
title = {Quasiphase Transition in a Single File of Water Molecules Encapsulated in (6,5) Carbon Nanotubes Observed by Temperature-Dependent Photoluminescence Spectroscopy},
author = {Ma, Xuedan and Cambré, Sofie and Wenseleers, Wim and Doorn, Stephen K. and Htoon, Han},
abstractNote = {Molecules confined inside single-walled carbon nanotubes (SWCNTs) behave quite differently from their bulk analogues. In this work we present temperature-dependent (4.2 K up to room temperature) photoluminescence (PL) spectra of water-filled and empty single-chirality (6,5) SWCNTs. Superimposed on a linear temperature-dependent PL spectral shift of the empty SWCNTs, an additional stepwise PL spectral shift of the water-filled SWCNTs is observed at ~ 150 K . With the empty SWCNTs serving as an ideal reference system, we assign this shift to temperature-induced changes occurring in the single-file chain of water molecules encapsulated in the tubes. Our molecular dynamics simulations further support the occurrence of a quasiphase transition of the orientational order of the water dipoles in the single-file chain.},
doi = {10.1103/PhysRevLett.118.027402},
journal = {Physical Review Letters},
number = 2,
volume = 118,
place = {United States},
year = {2017},
month = {1}
}

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