Transition Metal Doped Boron Clusters: Structure and Bonding of BnM2 Cycles and Tubes

2017 ◽  
pp. 199-235 ◽  
Author(s):  
Hung Tan Pham ◽  
Minh Tho Nguyen
Keyword(s):  
Transition Metal ◽  
Boron Clusters ◽  
Structure And Bonding ◽  
Metal Doped

Electronic Origin of the Stability of Transition-Metal-Doped B14 Drum-Shaped Boron Clusters and Their Assembly into a Nanotube

2017 ◽  
Vol 121 (20) ◽  
pp. 10728-10742 ◽  
Author(s):  
Pinaki Saha ◽  
Amol B. Rahane ◽  
Vijay Kumar ◽  
N. Sukumar
Keyword(s):  
Transition Metal ◽  
Boron Clusters ◽  
The Stability ◽  
Metal Doped

scholarly journals Structure, stability, and electronic properties of singly and doubly transition metal doped boron clusters B14M

2019 ◽  
Vol 128 (1B) ◽  
pp. 49
Author(s):  
My-phuong Pham-ho ◽  
My-Phuong Pham-Ho ◽  
Tam Minh Nguyen
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Binding Energies ◽  
Structure Stability ◽  
Density Of State ◽  
Boron Clusters ◽  
Double Ring ◽  
Equilibrium Structures ◽  
Energy Equilibrium ◽  
Metal Doped

<p>An examination of the first-row transition metal doped boron clusters, B<sub>14</sub>M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) in the neutral state, is carried out using DFT quantum chemical calculations. The lowest-energy equilibrium structures of the clusters considered are identified at TPSSh/ 6-311+G(d) level. It is found that the structural patterns of doped species evolve from exohedrally capped quasi-planar structure B<sub>14</sub> to endohedrally doped double ring tubular when M goes from Sc to Cu. The B<sub>14</sub>Ti and B<sub>14</sub>Fe turn out to be remarkable species due to their enhanced thermodynamic stabilities with larger average binding energies. Their electronic properties can be understood in terms of the density of state (DOS).</p><p> </p>

Superatomic properties of transition-metal-doped tetrahexahedral lithium clusters: TM@Li14

2019 ◽  
Vol 118 (2) ◽  
pp. e1592256 ◽  
Author(s):  
Lijuan Yan ◽  
Jun Liu ◽  
Jianmei Shao
Keyword(s):  
Transition Metal ◽  
Metal Doped ◽  
Lithium Clusters

Correlative experimental and theoretical characterization of transition metal doped hydroxyapatite nanoparticles fabricated by hydrothermal method

2021 ◽  
Vol 173 ◽  
pp. 110911
Author(s):  
Anastasia V. Sadetskaya ◽  
Natalia P. Bobrysheva ◽  
Mikhail G. Osmolowsky ◽  
Olga M. Osmolovskaya ◽  
Mikhail A. Voznesenskiy
Keyword(s):  
Transition Metal ◽  
Hydrothermal Method ◽  
Hydroxyapatite Nanoparticles ◽  
Theoretical Characterization ◽  
Metal Doped

scholarly journals Argon tagging of doubly transition metal doped aluminum clusters: The importance of electronic shielding

2021 ◽  
Vol 154 (5) ◽  
pp. 054312
Author(s):  
Jan Vanbuel ◽  
Piero Ferrari ◽  
Meiye Jia ◽  
André Fielicke ◽  
Ewald Janssens
Keyword(s):  
Transition Metal ◽  
Aluminum Clusters ◽  
Metal Doped

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

First-principles study of the transition metal-doped iron-based superconductor AFe2As2 (A = Ba, Sr)

2021 ◽  
Author(s):  
Li Li ◽  
Jiajun Wang ◽  
Yao Liang ◽  
Yan Cui ◽  
Hualong Tao ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
First Principles Study ◽  
Iron Based ◽  
Metal Doped
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