Uptake of formaldehyde onto doped phosphorene nanosheets: A cluster DFT study of single and co-adsorption states
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2020.154885
Abstract: Abstract To search for novel uptake platforms for the adsorption of toxic formaldehyde (H2CO), we investigate the adsorption properties of intrinsic, Al, and Cu adatom doped-phosphorene nanosheets using density functional theory calculations. Compared to intrinsic… read more here.
Keywords: adsorption; formaldehyde onto; uptake formaldehyde; onto doped ... See more keywords
Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01282
Abstract: GW is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional GW implementation, however, its computational cost is O(N4) in the system size N, which prohibits its… read more here.
Keywords: scaling benchmark; accuracy; phosphorene nanosheets; benchmark accuracy ... See more keywords
Strain/stress engineering on the mechanical and electronic properties of phosphorene nanosheets and nanotubes
Sign Up to like & getrecommendations! Published in 2017 at "RSC Advances"
DOI: 10.1039/c7ra09668b
Abstract: Phosphorene is demonstrated to have a great potential in the electronics applications. In this work, the first-principle calculations are employed to predict the mechanical properties and the electronic structure of phosphorene nanosheets and nanotubes. Compared… read more here.
Keywords: phosphorene nanosheets; direction; nanosheets nanotubes; stress engineering ... See more keywords
Directional extraction and penetration of phosphorene nanosheets to cell membranes.
Sign Up to like & getrecommendations! Published in 2020 at "Nanoscale"
DOI: 10.1039/c9nr09577b
Abstract: Recently, phosphorene, a novel two-dimensional nanomaterial with a puckered surface morphology, was shown to exhibit cytotoxicity, but its underlying molecular mechanisms remain unknown. Herein, using large scale molecular dynamics simulations, we show that phosphorene nanosheets… read more here.
Keywords: directional extraction; cell membranes; extraction penetration; penetration phosphorene ... See more keywords
Surface adsorption studies of benzyl bromide and bromobenzyl cyanide vapours on black phosphorene nanosheets – a first-principles perception
Sign Up to like & getrecommendations! Published in 2020 at "Molecular Physics"
DOI: 10.1080/00268976.2020.1737744
Abstract: In this research, two-dimensional material, black-phosphorene nanosheets (Black-PNS) have been deployed as a sensing substrate for detecting two tear gas molecules, namely, benzyl bromide and bromobenzyl cyanide. The stability of black phosphorene sheet structure can… read more here.
Keywords: bromide bromobenzyl; benzyl bromide; bromobenzyl cyanide; black phosphorene ... See more keywords