First-principles calculations for the electronic band structures of small diameter single-wall carbon nanotubes

2004 ◽  
Vol 70 (8) ◽  
Author(s):  
V. Zólyomi ◽  
J. Kürti
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Small Diameter ◽  
Single Wall Carbon Nanotubes ◽  
First Principles Calculations ◽  
Band Structures ◽  
Electronic Band ◽  
Single Wall Carbon ◽  
Electronic Band Structures

FIRST-PRINCIPLES STUDY OF DOPED SINGLE WALL CARBON NANOTUBES

2005 ◽  
Vol 16 (09) ◽  
pp. 1363-1369
Author(s):  
YU-LIANG MAO ◽  
XIAO-HONG YAN ◽  
YANG XIAO ◽  
JUE-XIAN CAO ◽  
JUN XIANG
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Orbital ◽  
First Principles ◽  
Single Wall Carbon Nanotubes ◽  
First Principles Calculations ◽  
Single Wall Carbon ◽  
Substitutional Doping ◽  
Highest Occupied Molecular Orbital ◽  
In Doping ◽  
Donor States

We investigate boron and nitrogen substitutional doping single wall carbon nanotubes (SWCNTs) by first-principles calculations. The optimized geometres of boron and nitrogen substituted SWCNTs exhibit bamboo-like structures. Boron and nitrogen impurities form acceptor and donor states in semiconductor SWCNTs. The highest occupied molecular orbital (HOMO) indicates the trend of forming inter-tube bonds in doping SWCNTs. It may start a new way to form inter-tube bonds by doping in SWCNTs.

First Principles Study of Elastic Properties, Mechanical Properties and Electronic Band Structures of LiGaO2 Phases

2021 ◽  
Vol 223 (1) ◽  
pp. 68-80
Author(s):  
Thanit Saisopa ◽  
Chakrit Nualchimplee ◽  
Yuttakarn Rattanachai ◽  
Kompichit Seehamart ◽  
Isara Kotutha ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Elastic Properties ◽  
First Principles ◽  
Band Structures ◽  
Electronic Band ◽  
First Principles Study ◽  
Electronic Band Structures

First-Principles Study on the Electronic Structure of Bulk and Single-Layer Boehmite

NANO ◽  
2018 ◽  
Vol 13 (12) ◽  
pp. 1850138
Author(s):  
Seungwook Son ◽  
Dongwook Kim ◽  
Sutassana Na-Phattalung ◽  
Jisoon Ihm
Keyword(s):  
Hydrogen Bonding ◽  
First Principles ◽  
Single Layer ◽  
Layered Materials ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Promising Candidate ◽  
Electronic Band ◽  
2D Layered Materials ◽  
Electronic Band Structures

Two-dimensional (2D) or layered materials have a great potential for applications in energy storage, catalysis, optoelectronics and gas separation. Fabricating novel 2D or quasi-2D layered materials composed of relatively abundant and inexpensive atomic species is an important issue for practical usage in industry. Here, we suggest the layer-structured AlOOH (Boehmite) as a promising candidate for such applications. Boehmite is a well-known layer-structured material and a single-layer can be exfoliated from the bulk boehmite by breaking the interlayer hydrogen bonding. We study atomic and electronic band structures of both bulk and single-layer boehmite, and also obtain the single-layer exfoliation energy using first-principles calculations.

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