scholarly journals Hydrogen hosting on aluminum-doped boron clusters: Density functional theory

2009 ◽  
Vol 194 (15) ◽  
pp. 152002
Author(s):  
Mustafa Böyükata ◽  
Ziya B Güvenç
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Boron Clusters

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.

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.

Effects of bimetallic doping on small cyclic and tubular boron clusters: B7M2and B14M2structures with M = Fe, Co

2015 ◽  
Vol 17 (26) ◽  
pp. 17335-17345 ◽  
Author(s):  
Hung Tan Pham ◽  
Minh Tho Nguyen
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Basis Set ◽  
Global Minima ◽  
Functional Theory ◽  
Boron Clusters ◽  
Transition Metal Element ◽  
Metal Element

Using density functional theory with the TPSSh functional and the 6-311+G(d) basis set, we extensively searched for the global minima of two metallic atoms doped boron clusters B6M2, B7M2, B12M2and B14M2with transition metal element M being Co and Fe.

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.

Effects of single and double nickel doping on boron clusters: stabilization of tubular structures in BnNim, n = 2–22, m = 1, 2

2019 ◽  
Vol 21 (16) ◽  
pp. 8365-8375 ◽  
Author(s):  
Nguyen Minh Tam ◽  
Long Van Duong ◽  
Hung Tan Pham ◽  
Minh Tho Nguyen ◽  
My Phuong Pham-Ho
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Systematic Investigation ◽  
Tubular Structures ◽  
Functional Theory ◽  
Nickel Doping ◽  
Relative Stabilities ◽  
Boron Clusters

A systematic investigation on structure, relative stabilities, dissociation behavior and bonding of the singly and doubly Ni doped boron clusters BnNim with n = 2–22 and m = 1–2, was carried out using density functional theory (TPSSh functional) calculations.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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