Adsorption behavior of cytosine and guanine nucleobases on graphyne nanosheets: a DFT study

Publication date: Available online 5 July 2019Source: Computational and Theoretical ChemistryAuthor(s): S. Madhumitha, V. Nagarajan, R. ChandiramouliAbstractWe explored the cytosine and guanine nitrogenous bases adsorption over pure and boron substituted graphyne (Gpn) nanosheet. Initially, the stability of Gpn nanosheet is ascertained by formation energy and found to be stable. Also, the energy gap and density of states (DOS) spectrum are investigated for isolated condition and cytosine, and guanine adsorbed Gpn nanosheet. The adsorption energy shows physisorption type of adsorption for cytosine and guanine bases on Gpn nanosheet. Further, the charge transfer and energy gap deviation are also observed upon cytosine and guanine adsorption. The results reveal that pure and boron substituted Gpn nanosheet are promising nanostructures for adsorption of cytosine and guanine nucleobases.Graphical abstract
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research