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.

scholarly journals Revisiting The Trapping of Noble Gases (He – Kr) By The Triatomic H3+ and Li3+ Species: A Density Functional Reactivity Theory Study

2021 ◽  
Author(s):  
Xin He ◽  
Chunna Guo ◽  
Meng Li ◽  
Shujing Zhong ◽  
Xinjie Wan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Noble Gases ◽  
Noble Gas ◽  
Atomic Clusters ◽  
Theoretic Approach ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Molecular Stability ◽  
Information Theoretic Approach

Abstract Small atomic clusters with exotic stability, bonding, aromaticity and reactivity properties can be made use of for various purposes. In this work, we revisit the trapping of noble gas atoms (He – Kr) by the triatomic H3+ and Li3+ species by using some analytical tools from density functional theory, conceptual density functional theory, and the information-theoretic approach. Our results showcase that though similar in geometry, H3+ and Li3+ exhibit markedly different behaviour in bonding, aromaticity, and reactivity properties after the addition of noble gas atoms. Moreover, the exchange-correlation interaction and steric effect are key energy components in stablizing the clusters. This study also finds that the origin of the molecular stability of these species is due to the spatial delocalization of the electron density distribution. Our work provides an additional arsenal towards better understanding of small atomic clusters capturing noble gases.

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.

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