Quantum Chemical Predictions on Alkaline-Earth Doped Graphene: A Density Functional Theory (DFT) Based Investigation for a Novel Class of Carbon-Based Two-Dimensional Nanomaterials toward Electrochemical, Catalytic, and Electronic Applications

2017 ◽  
Vol 77 (11) ◽  
pp. 629-636
Author(s):  
Ace Christian Feraren Serraon ◽  
Allan Abraham Bustria Padama ◽  
Julie Anne Dalmacio del Rosario ◽  
Joey Duran Ocon
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Alkaline Earth ◽  
Two Dimensional ◽  
Functional Theory ◽  
Doped Graphene ◽  
Carbon Based

Host - Guest Complexes of Bicyclic Hexaamine Cryptands - Prediction of Ion Selectivity by Quantum Chemical Calculations. III

2007 ◽  
Vol 60 (12) ◽  
pp. 889 ◽  
Author(s):  
Ralph Puchta ◽  
Roland Meier ◽  
Rudi van Eldik
Keyword(s):  
Density Functional Theory ◽  
Complex Formation ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Alkaline Earth ◽  
Ion Selectivity ◽  
Cavity Size ◽  
Functional Theory ◽  
Formation Energies

Density functional theory (B3LYP/LANL2DZp) calculations on the structures and complex formation energies were performed to predict the alkali and alkaline earth ion selectivity of the cryptands 1,4,7,10,13,16,21,24-octaazabicyclo(8.8.8)hexacosane (N2N2N2) 1, 3,6,10,13,16,19-hexaazabicyclo(6.6.6)icosane (sarcophagine) 2 and 1,3,6,8,10,13,16,19-octaazabicyclo(6.6.6)icosane (sepulchrate) 3. Compounds 2 and 3 favour binding of Li+ and Mg2+ and exhibit a cavity size similar to [2.1.1], whereas cryptand 1 has a cavity size similar to [2.2.2] and prefers the selective binding of K+ and Ba2+. The cryptand flexibility of 1 is attributed mainly to the groups adjacent to the bridgehead nitrogens, whereas the main guiding feature for the flexibility of 2 and 3 can be traced back to the coordination of the ethylenediamine spacer.

Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials

2021 ◽  
Author(s):  
Asadollah Bafekry ◽  
Daniela Gogova ◽  
Mohamed M. Fadlallah ◽  
Nguyen V. Chuong ◽  
Mitra Ghergherehchi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Doped Graphene ◽  
C And N

The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations.

Enhancing the hydrogen evolution activity of MoS2 basal planes and edges using tunable carbon-based supports

Nanoscale ◽  
2020 ◽  
Author(s):  
Charlie Ruffman ◽  
Calum Keith Gordon ◽  
James Thomas Alan Gilmour ◽  
Frank Donald Mackenzie ◽  
Anna L. Garden
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Hydrogen Evolution ◽  
Basal Plane ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Two Dimensional ◽  
Functional Theory ◽  
Adsorption Free Energy ◽  
Carbon Based

The hydrogen adsorption free energy (ΔGHads) on the basal plane and edges of MoS2 is studied using periodic density functional theory, with the catalyst supported by a range of two-dimensional...

Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations

2017 ◽  
Vol 19 (6) ◽  
pp. 4179-4189 ◽  
Author(s):  
Diego Cortés-Arriagada ◽  
Nery Villegas-Escobar ◽  
Sebastián Miranda-Rojas ◽  
Alejandro Toro-Labbé
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Density Functional Theory Calculations ◽  
Chemical Study ◽  
Functional Theory ◽  
Desorption Process ◽  
Doped Graphene ◽  
Adsorption Desorption

A quantum chemical study was developed to show the adsorption and sensing ability of iron embedded graphene towards formaldehyde.

scholarly journals DFT analysis of Thymine adsorption on Ti doped graphene for biosensor applications

2021 ◽  
Vol 2070 (1) ◽  
pp. 012012
Author(s):  
Jawaher Qasem ◽  
Prashant Pardeshi ◽  
Avinash Ingle ◽  
Ravindra Karde ◽  
Shamsan Ali ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Quantum Chemical ◽  
Density Functional ◽  
Pristine Graphene ◽  
Functional Theory ◽  
Energy Mode ◽  
Doped Graphene ◽  
Homo Lumo ◽  
Biosensor Applications

Abstract Density functional theory quantum chemical calculations have been performed to investigate the adsorption of thymine on pristine graphene (Gr) and Titanium doped graphene (GrTi) in order to explore the potential of doped graphene as adsorbent for biomolecule DNA nucleobase thymine. The various parameters including adsorption energy, mode of charge transfer, dipole moment, HOMO-LUMO gap and DOS confirms the Ti doped graphene can be good candidate as adsorbent for thymine in terms of biosensor applications.

scholarly journals Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8654-8663
Author(s):  
Fatima Zahra Ramadan ◽  
Flaviano José dos Santos ◽  
Lalla Btissam Drissi ◽  
Samir Lounis
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Low Energy ◽  
Two Dimensional ◽  
Functional Theory ◽  
2D Material ◽  
Energy Models ◽  
Spin Texture

Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of germanene doped with fluorine atoms in a half-fluorinated configuration (Ge2F).

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