Evolution of the vibrational spectra of doped hydrogen clusters with pressure.
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.
Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721-0041, USA.
Ruben
R
Santamaria
Instituto de Física, UNAM, A.P. 20-364, México D.F., Mexico.
Jacques
J
Soullard
Instituto de Física, UNAM, A.P. 20-364, México D.F., Mexico.
Xim
X
Bokhimi
Instituto de Investigaciones en Materiales, UNAM, A.P. 20-364, México D.F., Mexico.
Paulina R
PR
Martínez-Alanis