Study the structure, stability and CO2 adsorption of the ScVB5 cluster

2021 ◽  
Vol 11 (1) ◽  
pp. 49-59
Author(s):  
Thao Nguyen Minh ◽  
Thanh Bui Tho
Keyword(s):  
Genetic Algorithm ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Pentagonal Bipyramid ◽  
Structure Stability ◽  
Structural Geometry ◽  
Functional Theory ◽  
Boron Clusters ◽  
Metal Doped ◽  
Co2 Treatment

A combination of genetic algorithm and density functional theory (GA-DFT) was used to calculate the minimum structures of ScVB5 clusters. The thirteen isomers of ScVB5 cluster were investigated at the level of PBE/def2-TZVPP, TPSSh/def2-TZVPP, and TPSSh/def2-QZVP levels. The relative energies, the structural geometry, ionization energy, affinity energy of neutral isomers were reported. The ScVB5 cluster can be formed by adding atom into smaller clusters. The proposed structure of ScVB5 cluster for CO2 treatment is a pentagonal bipyramid in the Cs symmetry with vanadium atom at one of the vertices and scandium atom in the base of bipyramid. The favor position for adsorp CO2 by the ScVB5 cluster were at around of Sc and V atoms. The dual transition metal-doped boron clusters can interact with CO2 molecules stronger than pure boron clusters. 

Structures, stabilities and aromatic properties of endohedrally transition metal doped boron clusters M@B22, M = Sc and Ti: a theoretical study

2020 ◽  
Vol 22 (15) ◽  
pp. 8077-8087 ◽  
Author(s):  
Christian A. Celaya ◽  
Fernando Buendía ◽  
Alan Miralrio ◽  
Lauro Oliver Paz-Borbón ◽  
Marcela Beltran ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Search Algorithm ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Genetic Search ◽  
Boron Clusters ◽  
Metal Doped ◽  
Genetic Search Algorithm

A genetic search algorithm in conjunction with density functional theory calculations was used to determine the lowest-energy minima of the pure B22 cluster and thereby to evaluate the capacity of its isomers to form endohedrally doped cages.

Boron clusters with 46, 48, and 50 atoms: competition among the core–shell, bilayer and quasi-planar structures

Nanoscale ◽  
2017 ◽  
Vol 9 (37) ◽  
pp. 13905-13909 ◽  
Author(s):  
Linwei Sai ◽  
Xue Wu ◽  
Nan Gao ◽  
Jijun Zhao ◽  
R. Bruce King
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Global Search ◽  
Core Shell ◽  
Functional Theory ◽  
Boron Clusters ◽  
The Core ◽  
Planar Structures

Using a genetic algorithm combined with density functional theory calculations, we perform a global search for the lowest-energy structures of Bnclusters withn= 46, 48, 50.

Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity

2021 ◽  
Author(s):  
Dongbo Zhao ◽  
Xin He ◽  
Meng Li ◽  
Bin Wang ◽  
Chunna Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Atomic Clusters ◽  
Functional Theory ◽  
Boron Clusters ◽  
Size And Structure

Atomic clusters are unique in many perspectives because of their size and structure features and are continuously being applied for different purposes.

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped

Global minima and structural properties of Au-Fe nanoalloys from a Mexican Enhanced Genetic Algorithm-based Density Functional Theory

2021 ◽  
pp. 138675
Author(s):  
Manal Abed Mohammed ◽  
Heider A. Abdulhussein ◽  
Muhsen Abood Muhsen Al-ibadi ◽  
Rajesh Kumar Raju ◽  
Roy L. Johnston
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Structural Properties ◽  
Density Functional ◽  
Global Minima ◽  
Functional Theory

Electronic Structure and Optical Properties of Non-Metals (N, F, P, Cl, S)-Doped Cubic NaTaO3 by Density Functional Theory

2009 ◽  
Vol 79-82 ◽  
pp. 1245-1248 ◽  
Author(s):  
Pei Lin Han ◽  
Xiao Jing Wang ◽  
Yan Hong Zhao ◽  
Chang He Tang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Visible Light ◽  
Absorption Edge ◽  
Density Functional ◽  
Red Shift ◽  
Functional Theory ◽  
Photoactive Materials ◽  
Metal Doped

Electronic structure and optical properties of non-metals (N, S, F, P, Cl) -doped cubic NaTaO3 were investigated systematically by density functional theory (DFT). The results showed that the substitution of (N, S, P, Cl) for O in NaTaO3 was effective in narrowing the band-gap relative to the F-doped NaTaO3. The larger red shift of the absorption edge and the higher visible light absorption at about 520 nm were found for the (N and P)-doped NaTaO3. The excitation from the impurity states to the conduction band may account for the red shift of the absorption edge in an electron-deficiency non-metal doped NaTaO3. The obvious absorption in the visible light region for (N and P)-doped NaTaO3 provides an important guidance for the design and preparation of the visible light photoactive materials.

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

Structure, stability and intramolecular interaction of M(N5)2(M = Mg, Ca, Sr and Ba) : a theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (28) ◽  
pp. 21823-21830 ◽  
Author(s):  
Xueli Zhang ◽  
Junqing Yang ◽  
Ming Lu ◽  
Xuedong Gong
Keyword(s):  
Energetic Materials ◽  
Density Functional ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Intramolecular Interaction ◽  
Earth Metal ◽  
Structure Stability ◽  
Alkaline Earth Metal ◽  
Functional Theory ◽  
The Density Functional Theory

The potential energetic materials, alkaline earth metal complexes of the pentazole anion (M(N5)2, M = Mg2+, Ca2+, Sr2+and Ba2+), were studied using the density functional theory.

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