volume 6, issue 2, pages 255-267

Tight-binding studies of surface effects on electronic structure of CdSe nanocrystals: the role of organic ligands, surface reconstruction, and inorganic capping shells

S. Pokrant ¹

K.B. WHALEY ¹

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Department of Chemistry, University of California at Berkeley, Berkeley, CA 94720, USA, , US |

Publication type: Journal Article

Publication date: 1999-05-01

—

DOI: 10.1007/s100530050307

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Atomic and Molecular Physics, and Optics

Abstract

We utilize a tight-binding model to study the effects of surface structure on electronic properties of CdSe clusters. The model takes into account experimental information about structure and shape of the nanocrystals, as well as the nature and distribution of capping ligands. The effects of both organic capping ligands and inorganic capping shells on the densities of states (DOS) and on the single-particle absorption spectra of the clusters are calculated for various cluster shapes and sizes, and are compared to results for clusters with truncated surfaces. For organic capping ligands, the effect of ligand hybridization is investigated and a simple model of surface reconstruction is developed. Both ligand hybridization and surface reconstruction are seen to have a major influence on the band edge electronic and optical properties. Inorganic capping shells give rise to differential localization of valence and conduction band edge states, with the hole primarily confined to the core region and the electron more evenly distributed over both core and shell.

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Citations by journals

	2 4 6 8 10 12 14 16
Physical Review B	Physical Review B, 15, 10.87% Physical Review B 15 publications, 10.87%
Journal of Physical Chemistry C	Journal of Physical Chemistry C, 14, 10.14% Journal of Physical Chemistry C 14 publications, 10.14%
Journal of Physical Chemistry B	Journal of Physical Chemistry B, 10, 7.25% Journal of Physical Chemistry B 10 publications, 7.25%
Journal of Chemical Physics	Journal of Chemical Physics, 6, 4.35% Journal of Chemical Physics 6 publications, 4.35%
ACS Nano	ACS Nano, 5, 3.62% ACS Nano 5 publications, 3.62%
Applied Physics Letters	Applied Physics Letters, 4, 2.9% Applied Physics Letters 4 publications, 2.9%
Physical Review Letters	Physical Review Letters, 4, 2.9% Physical Review Letters 4 publications, 2.9%
Nano Letters	Nano Letters, 4, 2.9% Nano Letters 4 publications, 2.9%
Journal of Physics Condensed Matter	Journal of Physics Condensed Matter, 3, 2.17% Journal of Physics Condensed Matter 3 publications, 2.17%
Physica Status Solidi (B): Basic Research	Physica Status Solidi (B): Basic Research, 3, 2.17% Physica Status Solidi (B): Basic Research 3 publications, 2.17%
Physical Chemistry Chemical Physics	Physical Chemistry Chemical Physics, 3, 2.17% Physical Chemistry Chemical Physics 3 publications, 2.17%
Journal of Applied Physics	Journal of Applied Physics, 2, 1.45% Journal of Applied Physics 2 publications, 1.45%
Journal of Nanoparticle Research	Journal of Nanoparticle Research, 2, 1.45% Journal of Nanoparticle Research 2 publications, 1.45%
Scientific Reports	Scientific Reports, 2, 1.45% Scientific Reports 2 publications, 1.45%
Physica E: Low-Dimensional Systems and Nanostructures	Physica E: Low-Dimensional Systems and Nanostructures, 2, 1.45% Physica E: Low-Dimensional Systems and Nanostructures 2 publications, 1.45%
Superlattices and Microstructures	Superlattices and Microstructures, 2, 1.45% Superlattices and Microstructures 2 publications, 1.45%
Accounts of Chemical Research	Accounts of Chemical Research, 2, 1.45% Accounts of Chemical Research 2 publications, 1.45%
Journal of the American Chemical Society	Journal of the American Chemical Society, 2, 1.45% Journal of the American Chemical Society 2 publications, 1.45%
Chemical Reviews	Chemical Reviews, 2, 1.45% Chemical Reviews 2 publications, 1.45%
Journal of Physical Chemistry Letters	Journal of Physical Chemistry Letters, 2, 1.45% Journal of Physical Chemistry Letters 2 publications, 1.45%
Nanoscale	Nanoscale, 2, 1.45% Nanoscale 2 publications, 1.45%
RSC Advances	RSC Advances, 2, 1.45% RSC Advances 2 publications, 1.45%
Colloid Journal	Colloid Journal, 2, 1.45% Colloid Journal 2 publications, 1.45%
Journal of Luminescence	Journal of Luminescence, 1, 0.72% Journal of Luminescence 1 publication, 0.72%
Materials	Materials, 1, 0.72% Materials 1 publication, 0.72%
Symmetry	Symmetry, 1, 0.72% Symmetry 1 publication, 0.72%
MRS Proceedings	MRS Proceedings, 1, 0.72% MRS Proceedings 1 publication, 0.72%
Journal of Computer-Aided Materials Design	Journal of Computer-Aided Materials Design, 1, 0.72% Journal of Computer-Aided Materials Design 1 publication, 0.72%
Journal of Cluster Science	Journal of Cluster Science, 1, 0.72% Journal of Cluster Science 1 publication, 0.72%
	2 4 6 8 10 12 14 16

Citations by publishers

	5 10 15 20 25 30 35 40 45 50
American Chemical Society (ACS)	American Chemical Society (ACS), 46, 33.33% American Chemical Society (ACS) 46 publications, 33.33%
American Physical Society (APS)	American Physical Society (APS), 19, 13.77% American Physical Society (APS) 19 publications, 13.77%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 12, 8.7% American Institute of Physics (AIP) 12 publications, 8.7%
Elsevier	Elsevier, 12, 8.7% Elsevier 12 publications, 8.7%
IOP Publishing	IOP Publishing, 9, 6.52% IOP Publishing 9 publications, 6.52%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 8, 5.8% Royal Society of Chemistry (RSC) 8 publications, 5.8%
Springer Nature	Springer Nature, 7, 5.07% Springer Nature 7 publications, 5.07%
Wiley	Wiley, 7, 5.07% Wiley 7 publications, 5.07%
Pleiades Publishing	Pleiades Publishing, 3, 2.17% Pleiades Publishing 3 publications, 2.17%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 2, 1.45% Multidisciplinary Digital Publishing Institute (MDPI) 2 publications, 1.45%
Cambridge University Press	Cambridge University Press, 2, 1.45% Cambridge University Press 2 publications, 1.45%
Materials Research Society	Materials Research Society, 1, 0.72% Materials Research Society 1 publication, 0.72%
Higher Education Press	Higher Education Press, 1, 0.72% Higher Education Press 1 publication, 0.72%
Taylor & Francis	Taylor & Francis, 1, 0.72% Taylor & Francis 1 publication, 0.72%
IEEE	IEEE, 1, 0.72% IEEE 1 publication, 0.72%
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii	Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii, 1, 0.72% Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii 1 publication, 0.72%
	5 10 15 20 25 30 35 40 45 50

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