Thermal behavior of a 13-molecule hydrogen cluster under pressure.
The thermal behavior of a 13-molecule hydrogen cluster is studied as a function of pressure and temperature using a combination of trajectory and density functional theory simulations. The analysis is performed in terms of characteristic descriptors such as caloric curve, root-mean-square bond length fluctuation, pair correlation function, velocity autocorrelation function, volume thermal expansion, and diffusion coefficients. The discussion addresses on the peculiarities of the transition from the ordered-to-disordered state as exhibited by the cluster under different pressures and temperatures.
Santamaria
Rubén
R
Departamento de Física Téorica, Instituto de Física, Universidad Nacional Autonoma de México, A.P. 20-364, 01000 México, D.F., Mexico. rso@fisica.unam.mx
Soullard
Jacques
J
Jellinek
Julius
J