The effect of humidity on the adsorption of the hydrazine on single-wall carbon nanotubes: First-principles electronic structure calculations

2011 ◽  
Vol 518 ◽  
pp. 93-98 ◽  
Author(s):  
M. Yu ◽  
W.Q. Tian ◽  
C.S. Jayanthi ◽  
S.Y. Wu
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Structure ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Single Wall Carbon Nanotubes ◽  
Single Wall Carbon ◽  
Structure Calculations

Effect of Boron and Hydrogen on the Electronic Structure of Ni3Al

1993 ◽  
Vol 319 ◽  
Author(s):  
N. Kioussis ◽  
H. Watanabe ◽  
R.G. Hemker ◽  
W. Gourdin ◽  
A. Gonis ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Interstitial Site ◽  
Octahedral Interstitial Site ◽  
Interstitial Region ◽  
Ordered Intermetallic ◽  
Lmto Method ◽  
Structure Calculations

AbstractUsing first-principles electronic structure calculations based on the Linear-Muffin-Tin Orbital (LMTO) method, we have investigated the effects of interstitial boron and hydrogen on the electronic structure of the L12 ordered intermetallic Ni3A1. When it occupies an octahedral interstitial site entirely coordinated by six Ni atoms, we find that boron enhances the charge distribution found in the strongly-bound “pure” Ni3AI crystal: Charge is depleted at Ni and Al sites and enhanced in interstitial region. Substitution of Al atoms for two of the Ni atoms coordinating the boron, however, reduces the interstitial charge density between certain atomic planes. In contrast to boron, hydrogen appears to deplete the interstitial charge, even when fully coordinated by Ni atoms. We suggest that these results are broadly consistent with the notion of boron as a cohesion enhancer and hydrogen as an embrittler.

Electronic structure of Eu atomic wires encapsulated inside single-wall carbon nanotubes

2012 ◽  
Vol 86 (11) ◽  
Author(s):  
Ryo Nakanishi ◽  
Ryo Kitaura ◽  
Paola Ayala ◽  
Hidetsugu Shiozawa ◽  
Kathrin de Blauwe ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Structure ◽  
Single Wall Carbon Nanotubes ◽  
Single Wall Carbon ◽  
Atomic Wires
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