Burning fossil fuels releases toxic gases into the environment and has negative effects on it.
In this study, Persian gum@ Graphene oxide (Pg@ GO) was synthesized and used as a …

Density functional theory (DFT) and particle swarm optimization (PSO) have been applied to
study the growth behavior, electronic properties and spectra of neutral, anionic and cationic …

In this study, Fe 3 O 4 nanoparticles were incorporated on graphene oxide (GO) layers to
maintain the surface area of GO, while GO-Fe 3 O 4 maintained their nanostructure. In order …

To reduce the greenhouse effect and as a fuel alternatives hydrogen is used as a secure
and clean energy. But there are some challenges in the storage of hydrogen energy, the …

The study employed density functional theory (DFT) to calculate the most stable structures of
ZrAl n clusters and their corresponding adsorption states. Additionally, the research aimed to …

The properties of Al n Cu m (n= 10–15, m= 1–3) clusters are explored using genetic
algorithm combined with density functional theory (GA-DFT). The geometric structures of Al …

Density functional theory (DFT) is used to calculate the most stable structures of Zr n (n= 2–
5) clusters as well as the adsorption energy values of Zr n (n= 2–5) clusters after adsorbing …

RESUMO PALHETA, Joao Marcos Tomaz, Estudo de Nanoclusters de Metais de Transiçao
com 13 átomos baseados em Ti, Zr e Hf via Teoria do Funcional da Densidade 17 de …

We report a detailed theoretical study on the geometries and electronic properties of XAl n
(M= F, Cl; n= 3–15) clusters by using the joint of CALYPSO technique and density functional …

The study employed density functional theory (DFT) to calculate the most stable structures of
ZrAln clusters and their corresponding adsorption states. Additionally, the research aimed to …