The structure of liquid GeSe revisited: A first principles molecular dynamics study
نویسندگان
چکیده
منابع مشابه
Hydration of alkali ions from first principles molecular dynamics revisited.
Structural and dynamical properties of the hydration of Li(+), Na(+), and K(+) in liquid water at ambient conditions were studied by first principles molecular dynamics. Our simulations successfully captured the different hydration behavior shown by the three alkali ions as observed in experiments. The present analyses of the dependence of the self-diffusion coefficient and rotational correlati...
متن کاملInvestigation of size effects on the structure of liquid GeSe2 calculated via first-principles molecular dynamics.
The structural properties of liquid GeSe(2) have been calculated by first-principles molecular dynamics by using a periodic simulation box containing N = 480 atoms. This has allowed a comparison with previous results obtained on a smaller system size (N = 120) [M. Micoulaut, R. Vuilleumier, and C. Massobrio, Phys. Rev. B 79, 214205 (2009)]. In the domain of first-principles molecular dynamics, ...
متن کاملPolyamorphic transformations in liquid and amorphous silicon: A first-principles molecular-dynamics study
Structural transformations between disordered phases, such as liquid-liquid and amorphousamorphous transformations (polyamorphic transformations), have been a focus of interest for the past years. In water, amorphous-amorphous transformation was experimentally observed and transformation between two distinct liquid forms has also been examined [1]. Since a typical atomic configuration of silico...
متن کاملFirst principles molecular dynamics study of filled ice hydrogen hydrate.
We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C(2) by using first principles molecular dynamics simulation. It was found that the experimentally reported "cubic" structure is unstable at low temperature and/or high pressure: The "cubic" structure reflects the symmetry at high (room) temperature where the hydrogen bond netwo...
متن کاملA first principles molecular dynamics study of vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol
We present a first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol at room temperature. The dynamics of spectral diffusion of OD modes of deuterated methanol reveals two times scales: a short time scale of about 120 fs and a longer time scale of about 3.2 ps. A damped oscillation is also found at around 120–180 fs. Calculations of pow...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2013
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4803115