Individual Identification of DNA Nucleobases on Atomically Thin Black Phosphorene Nanoribbons: van der Waals Corrected Density Functional Theory Calculations

2019 ◽  
Vol 123 (36) ◽  
pp. 22377-22383 ◽  
Author(s):  
Rameshwar L. Kumawat ◽  
Biswarup Pathak
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Individual Identification ◽  
Functional Theory ◽  
Black Phosphorene ◽  
Dna Nucleobases

Blue and black phosphorene on metal substrates: a density functional theory study

2021 ◽  
Author(s):  
Abhishek Kumar Adak ◽  
Devina Sharma ◽  
Shobhana Narasimhan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Potential ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Atomic Size ◽  
Metal Substrates ◽  
Synthesis Conditions ◽  
Black Phosphorene ◽  
Blue Phosphorene

Abstract We have performed density functional theory calculations to study blue phosphorene and black phosphorene on metal substrates. The substrates considered are the (111) and (110) surfaces of Al, Cu, Ag, Ir, Pd, Pt and Au and the (0001) and (10$\bar{1}$0) surfaces of Zr and Sc. The formation energy $E_{\rm F}$ is negative (energetically favorable) for all 36 combinations of overlayer and substrate. By comparing values of $\Delta{\Omega}$, the change in free energy per unit area, as well as the overlayer-substrate binding energy $E_{\rm b}$, we identify that Ag(111), Al(110), Cu(111), Cu(110) and possibly Au(110) may be especially suitable substrates for the synthesis and subsequent exfoliation of blue phosphorene, and the Ag(110) and Al(111) substrates for the synthesis of black phosphorene. However, these conclusions are drawn assuming the source of P atoms is bulk phosphorus, and can alter upon changing synthesis conditions (chemical potential of phosphorus). Thus, when the source of phosphorus atoms is P$_4$, blue phosphorene is favored only over Pt(111). We find that for all combinations of overlayer and substrate, the charge transfer per bond can be captured by the universal descriptor $\mathcal{D} = \Delta \chi/\Delta \mathcal{R}$, where $\Delta \chi$ and $\Delta \mathcal{R}$ are, respectively, the differences in electronegativity and atomic size between phosphorus and the substrate metal.

Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

2019 ◽  
Vol 21 (34) ◽  
pp. 18612-18621 ◽  
Author(s):  
M. Idrees ◽  
H. U. Din ◽  
R. Ali ◽  
G. Rehman ◽  
T. Hussain ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

scholarly journals A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111)

2016 ◽  
Vol 18 (18) ◽  
pp. 12920-12927 ◽  
Author(s):  
Ersen Mete ◽  
Ayşen Yılmaz ◽  
Mehmet Fatih Danışman
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Self Assembled Monolayers ◽  
Functional Theory ◽  
Monolayer Adsorption ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Functional Investigation

Isolated and full monolayer adsorption of various carboranethiol (C2B10H12S) isomers on the gold(111) surface has been investigated using both the standard and van der Waals density functional theory calculations.

ADSORPTION OF THIOPHENE ON N-DOPED TiO2/MoS2 NANOCOMPOSITES INVESTIGATED BY VAN DER WAALS CORRECTED DENSITY FUNCTIONAL THEORY

2018 ◽  
Vol 25 (01) ◽  
pp. 1850038
Author(s):  
AMIRALI ABBASI ◽  
JABER JAHANBIN SARDROODI
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Titanium Atom ◽  
Density Functional Theory Calculations ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Potential Applicability ◽  
Thiophene Molecule

Comparison of structural and electronic properties between pristine and N-doped titanium dioxide-(TiO2)/molybdenum disulfide (MoS2) nanocomposites and their effects on the adsorption of thiophene molecule were performed using density functional theory calculations. To correctly estimate the adsorption energies, the van der Waals interactions were taken into account in the calculations. On the TiO2/MoS2 nanocomposite, thiophene molecule tends to be strongly adsorbed by its sulfur atom. The five-fold coordinated titanium atom of TiO2 was found to be an active binding site for thiophene adsorption. The results suggest that the thiophene molecule has not any mutual interaction with MoS2 nanosheet. The electronic structures of the complex systems are discussed in terms of the density of states and molecular orbitals of the thiophene molecules adsorbed to the TiO2/MoS2 nanocomposites. It was also found that the doping of nitrogen atom is conductive to the interaction of thiophene with nanocomposite. Thus, it can be concluded that the interaction of thiophene with N-doped TiO2/MoS2 nanocomposite is more energetically favorable than the interaction with undoped nanocomposite. The sensing capability of TiO2/MoS2 toward thiophene detection was greatly increased upon nitrogen doping. These processes ultimately lead to the strong adsorption of thiophene on the N-doped TiO2/MoS2 nanocomposites, indicating potential applicability of these nanocomposites as novel gas sensors.

scholarly journals Intriguing electronic, optical and photocatalytic performance of BSe, M2CO2 monolayers and BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures

RSC Advances ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 42-52
Author(s):  
M. Munawar ◽  
M. Idrees ◽  
Iftikhar Ahmad ◽  
H. U. Din ◽  
B. Amin
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Electronic Band Structure ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Van Der Waals Heterostructures ◽  
Electronic Band ◽  
Functional Theory

Using density functional theory calculations, we have investigated the electronic band structure, optical and photocatalytic response of BSe, M2CO2 (M = Ti, Zr, Hf) monolayers and their corresponding BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures.

Impact of linker functionalization on the adsorption of nitrogen-containing compounds in HKUST-1

2020 ◽  
Vol 49 (36) ◽  
pp. 12610-12621 ◽  
Author(s):  
Shibiao Zong ◽  
Simin Huang ◽  
Xue-Rong Shi ◽  
Chunyan Sun ◽  
Shusheng Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Adsorption Of Nitrogen ◽  
Periodic Models ◽  
Nitrogen Containing Compounds

van der Waals density functional theory calculations are applied to investigate the adsorption of NO, NO2, NH3, C5H5N, C4H5N, and C4H4O on pristine and five X-functionalized HKUST-1 (X = CH3, CH3O, NH2, NO2, and Br) by employing periodic models.

Sign in / Sign up

Export Citation Format

Share Document