Although the Li-ion batteries have some advantages, they disadvantages such as high cost, short life, and safety issues. Recently, Ca-ion (CIB) been suggested to replace due calcium wide availability, multivalent character, nontoxicity. Now, we evaluated potential application of graphyne its BN analogous (BN-yne) in CIBs with use B3LYP-gCP-D3 approach. The adsorption Ca2+ Ca on is stronger weak...

Molecular bombardment experiments have led to the possibility of altering materials with properties not normally associated with those materials. Molecular bombardment leads to defect formation in the material, potentially creating a pore, depending on the material and bombarding molecule. Carbon allotropes, specifically graphite and graphene, make excellent candidates for molecular bombardment...

Using first-principles calculations, we investigate the geometric structures and electronic properties of porous silicene and germanene nanosheets, which are the Si and Ge analogues of α-graphyne (referred to as silicyne and germanyne). It is found that the elemental silicyne and germanyne sheets are energetically unfavourable. However, after the C-substitution, the hybrid graphyne-like sheets ...

In this theoretical work, density functional theory calculations show the effect of small cobalt clusters (Con, n = 1–5) adsorbed on pristine γ-graphyne (γ-GY), and modify N-doped γ-GY monolayers (GYNs-def). Different geometrical configurations are assessed with adsorption energy, charge transfer, states. The system vacancy defects shows a large energy (19.96 eV) for Co5 cluster. This behavior ...

importance of covalent bonded two-dimensional monolayer nanostructures and also hydrocarbons is undeniably responsible for creation of new fascinating materials like polyphenylene polymer, a hydrocarbon super honeycomb network, so-called porous graphene. the mechanical properties of porous graphene such as its young’s modulus, poisson’s ratio and the bulk modulus as the determinative properties...

Graphyne is a planar network of connected carbon chains, each formed by n acetylene linkages. Uncountable ways to make these connections lead uncountable structural graphyne families (GFs). As the synthesis graphynes with > 1 has been reported in literature, it interest find out how their physical properties depend on for possible GF. Although literature already present specific models describe...

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