Structural Transitions in Sodium Chloride Nanocrystals

Hudgins, Robert R.; Dugourd, Philippe; Tenenbaum, Jason M.; Jarrold, Martin F.

doi:10.1103/physrevlett.78.4213

Cited by 82 publications

(109 citation statements)

References 36 publications

Supporting

Mentioning

105

Contrasting

Order By: Relevance

“…As the glide mechanism is a cooperative mechanism, unlike the surface diffusion mechanism originally suggested [15], it is expected that the barriers for this type of rearrangement would generally increase with size (although as with any cluster property it is likely that specific size effects would also be superimposed on this trend). The structural transitions would become more difficult with increasing size.…”

Section: Discussionmentioning

confidence: 96%

Structural transitions and global minima of sodium chloride clusters

Doye

Wales²

1999

Phys. Rev. B

101

View full text Add to dashboard Cite

In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters, (NaCl)35Cl − . The key process in these structural transitions is a highly cooperative rearrangement in which two parts of the nanocrystal slip past one another on a {110} plane in a 110 direction. In this way the nanocrystals can plastically deform, in contrast to the brittle behaviour of bulk sodium chloride crystals at the same temperatures; the nanocrystals have mechanical properties which are a unique feature of their finite size. We also report and compare the global potential energy minima for (NaCl) N Cl − using two empirical potentials, and comment on the effect of polarization. 61.46.+w,36.40.Sx,82.30.Qt

show abstract

Section: Discussionmentioning

confidence: 96%

Structural transitions and global minima of sodium chloride clusters

Doye

Wales²

1999

Phys. Rev. B

101

View full text Add to dashboard Cite

show abstract

“…The ATD for a single isomer was modeled through the convolution of the injected ion pulse with the Fick's law for the diffusion in the tube [31]. The expression of the ions flux at time t at the end of the tube for isomers with average drift time t D and injected at time t 0 is then:…”

Section: Comparison To Experimental Data: From Cross-section Distribumentioning

confidence: 99%

Statistical Analysis of Ion Mobility Spectrometry. I. Unbiased and Guided Replica-Exchange Molecular Dynamics

Chirot

Calvo

Albrieux

et al. 2011

J. Am. Soc. Mass Spectrom.

Self Cite

View full text Add to dashboard Cite

Achieving (bio)macromolecular structural assignment from the interpretation of ion mobility spectrometry (IMS) experiments requires successful comparison with computer modeling. Replica-exchange molecular dynamics simulations with suitable force fields not only offer a convenient framework to locate relevant conformations, especially in the case of multiple-funnel energy landscapes, but they are also well suited to statistical analyses. In the present paper, we discuss two extensions of the method used to improve its efficiency in the context of IMS. Two doubly-protonated polyalanines [RA 4 XA 4 K + 2H] 2+ with X=V and D appear as favorable cases for which the calculated collision cross-section distributions naturally agree with the measurements, providing reliable candidate structures. For these compounds, a careful consideration of other order parameters based on the weighted histogram method resolves several otherwise hidden underlying conformational families. In the case of a much larger peptide exhibiting bistability, assignment is more difficult but could be achieved by guiding the sampling with an umbrella potential using the square gyration radius as the biasing coordinate. Applied to triply protonated bradykinine, the two presented methods indicate that different conformations compatible with the measurements are very close in energy.

show abstract

“…Recent advances in the technology of fabrication of quasi-2D, -1D, -0D nanocrystals have stimulated the theoreticians' interest in formulating models describing physical phenomena associated with nanocrystals [1][2][3][4][5][6][7][8][9][10][11][12]. These structures are attractive both for scientific investigation and for the development of a new generation of electronic devices.…”

Section: Introductionmentioning

confidence: 99%

“…When investigating the polaron in nanocrystals, we should consider both the electron and the phonon confinements. The electron confinement is described in [1,[22][23][24][25][26][27].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Polaron in Cylindrical and Spherical Quantum Dots

Fai¹,

Teboul²,

Monteil³

et al. 2004

Condens. Matter Phys.

View full text Add to dashboard Cite

Polaron states in cylindrical and spherical quantum dots with parabolic confinement potentials are investigated applying the Feynman variational principle. It is observed that for both kinds of quantum dots the polaron energy and mass increase with the increase of Fröhlich electron-phonon coupling constant and confinement frequency. In the case of a spherical quantum dot, the polaron energy for the strong coupling is found to be greater than that of a cylindrical quantum dot. The energy and mass are found to be monotonically increasing functions of the coupling constant and the confinement frequency.

show abstract

Structural Transitions in Sodium Chloride Nanocrystals

Cited by 82 publications

References 36 publications

Structural transitions and global minima of sodium chloride clusters

Structural transitions and global minima of sodium chloride clusters

Statistical Analysis of Ion Mobility Spectrometry. I. Unbiased and Guided Replica-Exchange Molecular Dynamics

Polaron in Cylindrical and Spherical Quantum Dots

Contact Info

Product

Resources

About