Swelling of ionic microgel particles in the presence of excluded-volume interactions: a density functional approach

In this work a new density functional theory framework is developed to predict the salt-concentration dependent swelling state of charged microgels and the local concentration of monovalent ions inside and outside the microgel.

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Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework

Theoretical Chemistry Accounts ◽

10.1007/s00214-021-02772-7 ◽

2021 ◽

Vol 140 (5) ◽

Author(s):

Prabhat Ranjan ◽

Shayeri Das ◽

Poonam Yadav ◽

Hiteshi Tandon ◽

Shalini Chaudhary ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Functional Theory ◽

Theory Framework

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Lattice Location of Deuterium in Plasma and Gas Charged Mg Doped GaN

MRS Proceedings ◽

10.1557/proc-595-f99w10.7 ◽

1999 ◽

Vol 595 ◽

Author(s):

W. R. Wampler ◽

J. C. Barbour ◽

C. H. Seager ◽

S. M. Myers ◽

A. F. Wright ◽

...

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Lattice Relaxation ◽

Functional Approach ◽

Functional Theory ◽

Ion Channeling ◽

Total Energies ◽

Lattice Locations ◽

Mg Doped

AbstractWe have used ion channeling to examine the lattice configuration of deuterium in Mg doped GaN grown by MOCVD. The deuterium is introduced by exposure to gas phase or ECR plasmas. A density functional approach including lattice relaxation, was used to calculate total energies for various locations and charge states of hydrogen in the wurtzite Mg doped GaN lattice. Results of channeling measurements are compared with channeling simulations for hydrogen at lattice locations predicted by density functional theory.

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Ultra-narrow blue phosphorene nanoribbons for tunable optoelectronics

RSC Advances ◽

10.1039/c6ra26253h ◽

2017 ◽

Vol 7 (5) ◽

pp. 2992-3002 ◽

Cited By ~ 20

Author(s):

Ram Swaroop ◽

P. K. Ahluwalia ◽

K. Tankeshwar ◽

Ashok Kumar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

State Of The Art ◽

The State ◽

Optoelectronic Properties ◽

Functional Theory ◽

Theory Framework ◽

Blue Phosphorene

We report optoelectronic properties of ultra-narrow blue phosphorene nanoribbons (BPNRs) within the state-of-the-art density functional theory framework.

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Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00427h ◽

2020 ◽

Vol 22 (17) ◽

pp. 9677-9684 ◽

Cited By ~ 6

Author(s):

Mehdi Ghambarian ◽

Zahra Azizi ◽

Mohammad Ghashghaee

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Defect Engineering ◽

Functional Theory ◽

Remarkable Improvement ◽

Black Phosphorene ◽

First Time ◽

Theory Framework

A drastic improvement in the phosgene sensitivity of black phosphorene with defect engineering is reported for the first time within a periodic density functional theory framework.

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