Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube

We computationally explore an alternative to stabilize one-dimensional (1D) silicon-lithium nanowires (NWs). The Li12Si9 Zintl phase exhibits the NW [Li6Si5]∞1, combined with Y-shaped Si4 structures. Interestingly, this NW could be assembled from the stacking of the Li6Si5 aromatic cluster. The [Li6Si5]∞1@CNT nanocomposite has been investigated with density functional theory (DFT), including molecular dynamics simulations and electronic structure calculations. We found that van der Waals interaction between Li’s and CNT’s walls is relevant for stabilizing this hybrid nanocomposite. This work suggests that nanostructured confinement (within CNTs) may be an alternative to stabilize this free NW, cleaning its properties regarding Li12Si9 solid phase, i.e., metallic character, concerning the perturbation provided by their environment in the Li12Si7 compound.

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Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01539g ◽

2021 ◽

Author(s):

Khorsed Alam ◽

Tisita Das ◽

Sudip Chakraborty ◽

Prasenjit Sen

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

Active Sites ◽

Density Functional ◽

Electronic Structure Calculations ◽

Functional Theory ◽

Catalytically Active ◽

Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

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Electronic structure calculations on GaInNAs/GaNInAs nanostructures using density functional theory

10.1063/5.0016651 ◽

2020 ◽

Author(s):

Ankit Kargeti ◽

Ravikant Shrivastav ◽

Tabish Rasheed

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Electronic Structure Calculations ◽

Functional Theory ◽

Structure Calculations

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Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

Physical Review B ◽

10.1103/physrevb.97.165132 ◽

2018 ◽

Vol 97 (16) ◽

Cited By ~ 5

Author(s):

Phani Motamarri ◽

Vikram Gavini

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Electronic Structure Calculations ◽

Configurational Forces ◽

Functional Theory ◽

Structure Calculations

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Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory

Physical Review B ◽

10.1103/physrevb.77.245417 ◽

2008 ◽

Vol 77 (24) ◽

Cited By ~ 202

Author(s):

Ryosuke Jinnouchi ◽

Alfred B. Anderson

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Electronic Structure Calculations ◽

Functional Theory ◽

Poisson Boltzmann ◽

Structure Calculations

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Metallic bands in chevron-type polyacenes

RSC Advances ◽

10.1039/d0ra06007k ◽

2020 ◽

Vol 10 (56) ◽

pp. 33844-33850

Author(s):

Mohammed A. Kher-Elden ◽

Ignacio Piquero-Zulaica ◽

Kamel M. Abd El-Aziz ◽

J. Enrique Ortega ◽

Zakaria M. Abd El-Fattah

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Expansion Method ◽

Electronic Structure Calculations ◽

Plane Wave Expansion ◽

Plane Wave Expansion Method ◽

Functional Theory ◽

Structure Calculations ◽

Molecular Nanostructures

We present electronic structure calculations based on a single-parameter plane wave expansion method for molecular nanostructures revealing excellent agreement with density functional theory and predicting metallic bands for chevron molecular dimers.

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Theoretical investigation of energy gap bowing in CdSxSe1−x alloy quantum dots

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01180f ◽

2017 ◽

Vol 19 (22) ◽

pp. 14495-14502

Author(s):

Laxman Tatikondewar ◽

Anjali Kshirsagar

Keyword(s):

Density Functional Theory ◽

Quantum Dots ◽

Electronic Structure ◽

Theoretical Investigation ◽

Density Functional ◽

Energy Gap ◽

Electronic Structure Calculations ◽

Functional Theory ◽

Alloy Quantum Dots ◽

Structure Calculations

To investigate energy gap bowing in homogeneously alloyed CdSxSe1−x quantum dots (QDs) and to understand whether it is different from bulk, we perform density functional theory based electronic structure calculations for spherical QDs of different compositions x (0 ≤ x ≤ 1) and of varying sizes (2.2 to 4.6 nm).

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