Th@C86, Th@C82, Th@C80, and Th@C76: role of thorium encapsulation in determining spherical aromatic and bonding properties on medium-sized endohedral metallofullerenes

2020 ◽  
Vol 22 (41) ◽  
pp. 23920-23928
Author(s):  
Alvaro Muñoz-Castro ◽  
R. Bruce King
Keyword(s):  
Shell Structure ◽  
Frontier Orbital ◽  
Endohedral Metallofullerenes ◽  
Aromatic Character ◽  
Bonding Properties

π-Electron counts of 80, 84, 86, and 90, respectively, with a shell structure ranging from S2P6D10F14G18H22I8 to S2P6D10F14G18H22I18, where the partially filled I-shell remains as a frontier orbital, exhibit a spherical aromatic character.

scholarly journals Hyperheavy spherical and toroidal nuclei: The role of shell structure

2021 ◽  
Vol 103 (3) ◽  
Author(s):  
S. E. Agbemava ◽  
A. V. Afanasjev
Keyword(s):  
Shell Structure

α -cluster formation and decay: The role of shell structure

2021 ◽  
Vol 104 (3) ◽  
Author(s):  
Shuo Yang ◽  
Chang Xu ◽  
Gerd Röpke
Keyword(s):  
Shell Structure ◽  
Cluster Formation

scholarly journals The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes

2017 ◽  
Vol 468 ◽  
pp. 38-48 ◽  
Author(s):  
Marc Garcia-Borràs ◽  
Josep M. Luis ◽  
Miquel Solà ◽  
Sílvia Osuna
Keyword(s):  
Endohedral Metallofullerenes

Phase Stability and Role of Ternary Additions on Electronic and Mechanical Properties of Aluminum Intermetallics

1990 ◽  
Vol 213 ◽  
Author(s):  
A.J. Freeman ◽  
T. Hong ◽  
W. Lin ◽  
Jian-Hua Xu
Keyword(s):  
Mechanical Properties ◽  
Phase Stability ◽  
First Principles ◽  
Local Density ◽  
Electronic Charge ◽  
Intermetallic Alloys ◽  
Phase Boundaries ◽  
Bonding Properties ◽  
Ternary Additions

ABSTRACTFirst principles total energy local density method have addressed the problems of (i) bonding, cohesion and phase stability and (ii) the role of ternary additions, anti-phase boundaries (APB's) and other faults in determining the structural, electronic and mechanical properties of aluminum intermetallic alloys. A key goal has been to attempt to understand, at the electronic level, fundamental quantities that may be related to the crucial brittleness vs. ductility issue in high temperature Ni and Ti and other aluminides. Other contrasts between observed ductility properties of related systems (e.g., NiAl and RuAl) are related to their differing electronic and bonding properties, particularly the nature of p-d hybridization and the directional properties of their electronic charge distrubutions - especially for states near the Fermi energy.

scholarly journals Study of High-Energy Fission in Inverse Kinematics

2019 ◽  
Vol 223 ◽  
pp. 01037
Author(s):  
G. Mantovani ◽  
D. Ramos ◽  
M. Caamaño ◽  
A. Lemasson ◽  
M. Rejmund ◽  
...  
Keyword(s):  
Kinetic Energy ◽  
Excitation Energy ◽  
Shell Structure ◽  
Inverse Kinematics ◽  
High Energy ◽  
Total Kinetic Energy ◽  
High Excitation Energy ◽  
High Excitation ◽  
Shell Effects

Fission at low excitation energy, is a process in which both macroscopic and microscopic aspects are involved. Some features in the total kinetic energy and in the N/Z distributions of the fragments, commonly associated with shell effects, came out in a series of recent experiments with high excitation energy fusionfission reactions in inverse kinematics. In the latest experiment of this campaign, a study of high-energy fission and quasi-fission between a 238U beam and a series of light targets was carried out by using the aforementioned technique, in order to probe the role of the shell structure in these processes.

scholarly journals Colloidal Stability of Apolar Nanoparticles: The Role of Particle Size and Ligand Shell Structure

ACS Nano ◽  
2018 ◽  
Vol 12 (6) ◽  
pp. 5969-5977 ◽  
Author(s):  
Thomas Kister ◽  
Debora Monego ◽  
Paul Mulvaney ◽  
Asaph Widmer-Cooper ◽  
Tobias Kraus
Keyword(s):  
Particle Size ◽  
Shell Structure ◽  
Colloidal Stability ◽  
Ligand Shell

The role of diffusion behavior on the formation and evolution of the core‐shell structure in BaTiO 3 ‐based ceramics

2019 ◽  
Vol 103 (1) ◽  
pp. 304-314 ◽  
Author(s):  
Cheng Chen ◽  
Hua Hao ◽  
Jingjing Cui ◽  
Cong Yu ◽  
Yingfei Tang ◽  
...  
Keyword(s):  
Shell Structure ◽  
Core Shell ◽  
Diffusion Behavior ◽  
The Core ◽  
Formation And Evolution ◽  
Core Shell Structure

scholarly journals Core–shell Au@AuAg nano-peanuts for the catalytic reduction of 4-nitrophenol: critical role of hollow interior and broken shell structure

2020 ◽  
Vol 2 (10) ◽  
pp. 4841-4852
Author(s):  
Varsha Thambi ◽  
Abhay Raj Singh Gautam ◽  
Saumyakanti Khatua
Keyword(s):  
Catalytic Activity ◽  
Shell Structure ◽  
Catalytic Reduction ◽  
Critical Role ◽  
Core Shell ◽  
Hole Size ◽  
Hollow Interior

We report the synthesis and enhanced catalytic activity of broken-shell nano-peanuts with variable hole size.

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