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Stability and electronic properties of low-dimensional nanostructures.

Record Type:	Language materials, manuscript : Monograph/item
Title/Author:	Stability and electronic properties of low-dimensional nanostructures./
Author:	Guan, Jie.
Description:	1 online resource (148 pages)
Notes:	Source: Dissertation Abstracts International, Volume: 78-06(E), Section: B.
Contained By:	Dissertation Abstracts International78-06B(E).
Subject:	Physics. -
Online resource:	click for full text (PQDT)
ISBN:	9781369550849

Stability and electronic properties of low-dimensional nanostructures.
Guan, Jie.

Stability and electronic properties of low-dimensional nanostructures. - 1 online resource (148 pages)

Source: Dissertation Abstracts International, Volume: 78-06(E), Section: B.

Thesis (Ph.D.)--Michigan State University, 2017.

Includes bibliographical references

As the devices used in daily life become smaller and more concentrated, traditional three-dimensional (3D) bulk materials have reached their limit in size. Low-dimensional nanomaterials have been attracting more attention in research and getting widely applied in many industrial fields because of their atomic-level size, unique advanced properties, and varied nanostructures. In this thesis, I have studied the stability and mechanical and electronic properties of zero-dimensional (0D) structures including carbon fullerenes, nanotori, metallofullerenes and phosphorus fullerenes, one-dimensional (1D) structures including carbon nanotubes and phosphorus nanotubes, as well as two-dimensional (2D) structures including layered transition metal dichalcogenides (TMDs), phosphorene and phosphorus carbide (PC).

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2018

Mode of access: World Wide Web

ISBN: 9781369550849Subjects--Topical Terms:

564049
Physics.
Index Terms--Genre/Form:

554714
Electronic books.

Stability and electronic properties of low-dimensional nanostructures.
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100 1 $a Guan, Jie. $3 1189898
245 1 0 $a Stability and electronic properties of low-dimensional nanostructures.
264 0 $c 2017
300 $a 1 online resource (148 pages)
336 $a text $b txt $2 rdacontent
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500 $a Source: Dissertation Abstracts International, Volume: 78-06(E), Section: B.
500 $a Adviser: David Tomanek.
502 $a Thesis (Ph.D.)--Michigan State University, 2017.
504 $a Includes bibliographical references
520 $a As the devices used in daily life become smaller and more concentrated, traditional three-dimensional (3D) bulk materials have reached their limit in size. Low-dimensional nanomaterials have been attracting more attention in research and getting widely applied in many industrial fields because of their atomic-level size, unique advanced properties, and varied nanostructures. In this thesis, I have studied the stability and mechanical and electronic properties of zero-dimensional (0D) structures including carbon fullerenes, nanotori, metallofullerenes and phosphorus fullerenes, one-dimensional (1D) structures including carbon nanotubes and phosphorus nanotubes, as well as two-dimensional (2D) structures including layered transition metal dichalcogenides (TMDs), phosphorene and phosphorus carbide (PC).
520 $a I first briefly introduce the scientific background and the motivation of all the work in this thesis. Then the computational techniques, mainly density functional theory (DFT), are reviewed in Chapter 2.
520 $a In Chapter 3, I investigate the stability and electronic structure of endohedral rare-earth metallofullerene La C60 and the trifluoromethylized La C60(CF3)n with n ≤ 5. Odd n is preferred due to the closed-shell electronic configuration or large HOMO-LUMO gap, which is also meaningful for the separation of C 60-based metallofullerenes.
520 $a Mechanical and electronic properties of layered materials including TMDs and black phosphorus are studied in Chapter 4 and 5. In Chapter 4, a metallic NbSe2/semiconducting WSe2 bilayer is investigated and besides a rigid band shift associated with charge transfer, the presence of NbSe2 does not modify the electronic structure of WSe2. Structural similarity and small lattice mismatch results in the heterojunction being capable of efficiently transferring charge acrossthe interface. In Chapter 5, I investigate the dependence of stability and electronic band structure on the in-layer strain in bulk black phosphorus.
520 $a In Chapters 6, 7 and 8, novel 2D structures are predicted theoretically. In Chapter 6, I propose two new stable structural phases of layered phosphorus besides the layered alpha-P (black) and beta-P (blue) phosphorus allotropes. A metal-insulator transition caused by inlayer strain or changing the number of layers is found in the new gamma-P phase. An unforeseen benefit is the possibility to connect different structural phases at no energy cost, which further leads to a paradigm of constructing very stable, faceted phosphorus nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases, which is discussed in Chapter 7. In Chapter 8, I propose previously unknown allotropes of PC in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition between sp2 bonding found in graphitic C and sp3 bonding found in black P, display different electronic properties including metallic, semi-metallic with an anisotropic Dirac cone, and direct-gap semiconductors with their gap tunable by in-layer strain.
520 $a In Chapter 9, I propose a fast method to determine the local curvature in 2D systems with arbitrary shape. The curvature information, combined with elastic constants obtained for a planar system, provides an accurate estimate of the local stability in the framework of continuum elasticity theory. This approach can be applied to all 2D structures.
520 $a Finally, I present general conclusions from the PhD Thesis work in Chapter 10.
533 $a Electronic reproduction. $b Ann Arbor, Mich. : $c ProQuest, $d 2018
538 $a Mode of access: World Wide Web
650 4 $a Physics. $3 564049
655 7 $a Electronic books. $2 local $3 554714
690 $a 0605
710 2 $a ProQuest Information and Learning Co. $3 1178819
710 2 $a Michigan State University. $b Physics. $3 1189899
773 0 $t Dissertation Abstracts International $g 78-06B(E).
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10250236 $z click for full text (PQDT)