Volume 14 (2023)
Volume 13 (2022)
Volume 12 (2021)
Volume 11 (2020)
Volume 10 (2019)
Volume 9 (2018)
Volume 8 (2017)
Volume 7 (2016)
Volume 6 (2015)
Volume 5 (2014)
Volume 4 (2013)
Volume 3 ( 2012)
Volume 2 (2011)
Volume 1 (2010)
Do the Ni binding modes on C12N12 cluster influence its H2 trapping capability?

Gourhari Jana; Ranita Pal; Sukanta Mondal; Pratim Kumar Chattaraj

Volume 11, Issue 4 , April 2020, , Pages 1-8


  In order to introduce a new promising material for hydrogen storage application, Nickel (Ni) has been decorated on C12N12 nano-cluster. Firstly, the binding mode of Ni on C12N12 could be thought to be a bridge in between C, N (denoted as C-(μ-Ni)-N) or C, C (denoted as C-(μ-Ni)-C) or N, N (denoted ...  Read More

Do the Ni binding modes on C<sub>12</sub>N<sub>12</sub> cluster influence its H<sub>2</sub> trapping capability?

Electronic and aromatic properties of graphene and nanographenes of various kinds: insights and results 

Aristides D. Zdetsis; Eleftherios N. Economou

Volume 8, Issue 3 , March 2017, , Pages 256-261


  Using suitable Density Functional Theory (DFT) methods and models of various sizes and symmetries, we have obtained the aromaticity pattern of infinite graphene, which is an intrinsically collective effect, by a process of “spatial” evolution. Using a similar process backwards we obtain the ...  Read More