Structural and Electronic Trends among Group 15 Elemental Nanotubes

Antti J. Karttunen; Jukka T. Tanskanen; Mikko Linnolahti; Tapani A. Pakkanen

doi:10.1021/jp902379v

Structural and Electronic Trends among Group 15 Elemental Nanotubes

Antti J. Karttunen^*, Jukka T. Tanskanen, Mikko Linnolahti, Tapani A. Pakkanen

^*Corresponding author for this work

Not published at Aalto University

Research output: Contribution to journal › Article › Scientific › peer-review

Abstract

We have investigated the structural and electronic characteristics of single-walled nanotubes composed of group 15 elements P, As, Sb, and Bi. Systematic quantum chemical studies on the elemental nanostructures were performed to obtain periodic trends for their stabilities, structural principles, and electronic properties. By studying P, As, Sb, and Bi nanotubes up to 5.4, 5.0, 5.7, and 6.0 nm in diameter, respectively, we found their structures and stabilities to converge smoothly toward their experimental bulk counterparts. A rhombohedral structural model was found to be favored over ail orthorhombic one for all the elements, but in accordance with the experimental characteristics of the elements also the orthorhombic model was found to be important for phosphorus. All studied group 15 nanotubes were found to be semiconducting.

Original language	English
Pages (from-to)	12220-12224
Number of pages	5
Journal	Journal of Physical Chemistry C
Volume	113
Issue number	28
DOIs	https://doi.org/10.1021/jp902379v
Publication status	Published - 16 Jul 2009
MoE publication type	A1 Journal article-refereed

Keywords

DENSITY-FUNCTIONAL THEORY
RING-SHAPED ALLOTROPES
CRYSTAL-STRUCTURE
BLACK PHOSPHORUS
BISMUTH NANOTUBES
1ST-PRINCIPLE CALCULATIONS
ANTIMONY NANOTUBES
BASIS-SETS
DEGREES K
ROUTE

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title = "Structural and Electronic Trends among Group 15 Elemental Nanotubes",

abstract = "We have investigated the structural and electronic characteristics of single-walled nanotubes composed of group 15 elements P, As, Sb, and Bi. Systematic quantum chemical studies on the elemental nanostructures were performed to obtain periodic trends for their stabilities, structural principles, and electronic properties. By studying P, As, Sb, and Bi nanotubes up to 5.4, 5.0, 5.7, and 6.0 nm in diameter, respectively, we found their structures and stabilities to converge smoothly toward their experimental bulk counterparts. A rhombohedral structural model was found to be favored over ail orthorhombic one for all the elements, but in accordance with the experimental characteristics of the elements also the orthorhombic model was found to be important for phosphorus. All studied group 15 nanotubes were found to be semiconducting.",

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author = "Karttunen, {Antti J.} and Tanskanen, {Jukka T.} and Mikko Linnolahti and Pakkanen, {Tapani A.}",

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AU - Karttunen, Antti J.

AU - Tanskanen, Jukka T.

AU - Linnolahti, Mikko

AU - Pakkanen, Tapani A.

PY - 2009/7/16

Y1 - 2009/7/16

N2 - We have investigated the structural and electronic characteristics of single-walled nanotubes composed of group 15 elements P, As, Sb, and Bi. Systematic quantum chemical studies on the elemental nanostructures were performed to obtain periodic trends for their stabilities, structural principles, and electronic properties. By studying P, As, Sb, and Bi nanotubes up to 5.4, 5.0, 5.7, and 6.0 nm in diameter, respectively, we found their structures and stabilities to converge smoothly toward their experimental bulk counterparts. A rhombohedral structural model was found to be favored over ail orthorhombic one for all the elements, but in accordance with the experimental characteristics of the elements also the orthorhombic model was found to be important for phosphorus. All studied group 15 nanotubes were found to be semiconducting.

AB - We have investigated the structural and electronic characteristics of single-walled nanotubes composed of group 15 elements P, As, Sb, and Bi. Systematic quantum chemical studies on the elemental nanostructures were performed to obtain periodic trends for their stabilities, structural principles, and electronic properties. By studying P, As, Sb, and Bi nanotubes up to 5.4, 5.0, 5.7, and 6.0 nm in diameter, respectively, we found their structures and stabilities to converge smoothly toward their experimental bulk counterparts. A rhombohedral structural model was found to be favored over ail orthorhombic one for all the elements, but in accordance with the experimental characteristics of the elements also the orthorhombic model was found to be important for phosphorus. All studied group 15 nanotubes were found to be semiconducting.

KW - DENSITY-FUNCTIONAL THEORY

KW - RING-SHAPED ALLOTROPES

KW - CRYSTAL-STRUCTURE

KW - BLACK PHOSPHORUS

KW - BISMUTH NANOTUBES

KW - 1ST-PRINCIPLE CALCULATIONS

KW - ANTIMONY NANOTUBES

KW - BASIS-SETS

KW - DEGREES K

KW - ROUTE

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JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 28

ER -

Structural and Electronic Trends among Group 15 Elemental Nanotubes

Abstract

Keywords

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