Density functional theory with finite electric field

2005 ◽  
Vol 101 (6) ◽  
pp. 666-670 ◽  
Author(s):  
P. Umari ◽  
Alfredo Pasquarello
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Density Functional ◽  
Functional Theory

Density Functional Theory Study of Antioxidant Adsorption onto Single- Wall Boron Nitride Nanotubes: Design of New Antioxidant Delivery Systems

2019 ◽  
Vol 22 (7) ◽  
pp. 470-482
Author(s):  
Samereh Ghazanfary ◽  
Fatemeh Oroojalian ◽  
Rezvan Yazdian-Robati ◽  
Mehdi Dadmehr ◽  
Amirhossein Sahebkar
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Vitamin C ◽  
Electric Field ◽  
External Electric Field ◽  
Lipoic Acid ◽  
Density Functional ◽  
Cell Interaction ◽  
Boron Nitride Nanotubes ◽  
Functional Theory

Background: Boron Nitride Nanotubes (BNNTs) have recently emerged as an interesting field of study, because they could be used for the realization of developed, integrated and compact nanostructures to be formulated. BNNTs with similar surface morphology, alternating B and N atoms completely substitute for C atoms in a graphitic-like sheet with nearly no alterations in atomic spacing, with uniformity in dispersion in the solution, and readily applicable in biomedical applications with no obvious toxicity. Also demonstrating a good cell interaction and cell targeting. Aim and Objective: With a purpose of increasing the field of BNNT for drug delivery, a theoretical investigation of the interaction of Melatonin, Vitamin C, Glutathione and lipoic acid antioxidants using (9, 0) zigzag BNNTs is shown using density functional theory. Methods: The geometries corresponding to Melatonin, Vitamin C, Glutathione and lipoic acid and BNNT with different lengths were individually optimized with the DMOL3 program at the LDA/ DNP (fine) level of theory. Results: In the presence of external electric field Melatonin, Vitamin C, Glutathione and lipoic acid could be absorbed considerably on BNNT with lengths 22 and 29 Å, as the adsorption energy values in the presence of external electric field are considerably increased. Conclusion: The external electric field is an appropriate technique for adsorbing and storing antioxidants on BNNTs. Moreover, it is believed that applying the external electric field may be a proper method for controlling release rate of drugs.

Tunable electronic properties of the dynamically stable layered mineral Pt2HgSe3 (Jacutingaite)

2020 ◽  
Vol 22 (42) ◽  
pp. 24471-24479 ◽  
Author(s):  
Asadollah Bafekry ◽  
Catherine Stampfl ◽  
Chuong Nguyen ◽  
Mitra Ghergherehchi ◽  
Bohayra Mortazavi
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Out Of Plane ◽  
Strain Layer

Density functional theory calculations are performed in order to study the structural and electronic properties of monolayer Pt2HgSe3. Effects of uniaxial and biaxial strain, layer thickness, electric field and out-of-plane pressure on the electronic properties are systematically investigated.

scholarly journals Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations

2020 ◽  
Vol 11 (8) ◽  
pp. 2231-2242 ◽  
Author(s):  
Croix J. Laconsay ◽  
Ka Yi Tsui ◽  
Dean J. Tantillo
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Functional Theory

We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.

Influence of the adsorption of toxic agents on the optical and electronic properties of B12N12 fullerene in the presence and absence of an external electric field

2020 ◽  
Vol 44 (34) ◽  
pp. 14513-14528
Author(s):  
Alireza Soltani ◽  
Mohammad Ramezanitaghartapeh ◽  
Masoud Bezi Javan ◽  
Mohammad T. Baei ◽  
Andrew Ng Kay Lup ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Dft Calculations ◽  
Electronic Properties ◽  
External Electric Field ◽  
Density Functional ◽  
Interaction Energies ◽  
Functional Theory ◽  
Toxic Agents ◽  
Optical And Electronic Properties

The interaction energies and optoelectronic properties of sarin (SF) and chlorosarin (SC) on the B12N12 with and without the presence of an electric field have been studied using density functional theory (DFT) calculations.

Electric Field Gradient in Aluminium due to Vacancy and Muon

1992 ◽  
Vol 47 (1-2) ◽  
pp. 45-48
Author(s):  
M. J. Ponnambalam
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Density Functional ◽  
Near Neighbour ◽  
Electric Field Gradients ◽  
Functional Theory ◽  
Field Gradients ◽  
Analytic Expression ◽  
Valence Effect ◽  
Good Agreement

AbstractThe electric field gradients (EFG) in aluminium due to a monovacancy and the interstitial muon are evaluated. The valence effect EFG qv is calculated using perturbed electron density δn(r)values obtained from density functional theory in an analytic expression which is valid at all distances from the impurity. The size effect EFG qs is evaluated using a new oscillatory form for the near neighbour (nn) displacements. The numerical values of qs are computed using fractional nn displacements available in the literature. For the total EFG good agreement with experiment is obtained without the use of any parameter.

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