Konu "Hydrogen storage" için listeleme

Toplam kayıt 3, listelenen: 1-3

Ab initio search for global minimum structures of neutral and anionic hydrogenated Li5 clusters

Muz, İskender (Elsevier, 2013-06-03)

The structure and some electronic properties of neutral and anionic Li5Hn (n = 0–6) clusters have been studied by using the stochastic search method with the B3LYP/6-31G level of theory. After searching possible isomers, ...
Boron-doped hydrogenated Al3 clusters: A material for hydrogen storage

Muz, İskender (Elsevier, 2016-05-15)

The energetic and structural stabilities of Al3BH2n (n = 0–6) clusters are investigated using ab initio calculations. Structural isomers are found using the stochastic search method to search for minima structures, followed ...
Stochastic search, fragmentation, electronic and reactivity properties of neutral and cationic hydrogenated Li6 clusters

Muz, İskender (Elsevier, 2014-05-24)

In this study we investigated the lowest energy structures of neutral and cationic Li6Hn (n = 0–7) clusters using ab initio calculations based on DFT and CCSD(T) methods. We used the stochastic search method to obtain the ...