Evolution of the vibrational spectra of doped hydrogen clusters with pressure.
J Chem Phys
; 140(19): 194301, 2014 May 21.
Article
en En
| MEDLINE
| ID: mdl-24852532
The evolution of the vibrational spectra of the isoelectronic hydrogen clusters H26, H24He, and H24Li(+) is determined with pressure. We establish the vibrational modes with collective character common to the clusters, identify their individual vibrational fingerprints and discuss frequency shifts in the giga-Pascal pressure region. The results are of interest for the identification of doping elements such as inert He and ionic Li(+) in hydrogen under confinement or, conversely, establish the pressure of doped hydrogen when the vibrational spectrum is known. At high pressure, the spectra of the nanoclusters resemble the spectrum of a solid, and the nanoclusters may be considered crystals of nanometer scale. The computations are performed at the gradient-corrected level of density functional theory. The investigation is the first of its kind.
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01-internacional
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MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2014
Tipo del documento:
Article
País de afiliación:
Estados Unidos
Pais de publicación:
Estados Unidos