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Title: Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes

Abstract

By first-principles theory we study the nearly free electron (NFE) states of carbon and boron nitride nanotubes. In addition to the well-known π* bands, we found a series of one-dimensional (1D) NFE bands with on-axis spatial distributions, which resemble atomic orbitals projected onto a plane. These bands are 1D counterparts of the recently discovered superatom orbitals of 0D fullerenes. In addition to the previously reported lowest energy NFE state with the angular quantum number l = 0 corresponding to s atomic orbital character, we find higher energy NFE bands with l > 0 corresponding to the p, d, etc., orbitals. We show that these atom-like states of nanotubes originate from the many-body screening, which is responsible for the image potential of the parent two-dimensional (2D) graphene or BN sheets. With a model potential that combines the short-range exchange-correlation and the long-range Coulomb interactions, we reproduce the energies and radial wave function profiles of the NFE states from the density functional theory calculations. When the nanotube radius exceeds the radial extent on NFE states, the NFE state energies converge to those of image potential states of the parent 2D molecular sheets. To explore possible applications in molecular electronics that take advantagemore » of the NFE properties of nanotube building blocks, we investigate the modification of NFE states by transverse electric fields, alkali metal encapsulation, and lateral and concentric nanotube dimerization.« less

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1012880
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Nano Letters, 10(12):4830-4838
Additional Journal Information:
Journal Name: Nano Letters, 10(12):4830-4838
Country of Publication:
United States
Language:
English
Subject:
Environmental Molecular Sciences Laboratory

Citation Formats

Hu, Shuanglin, Zhao, Jin, Jin, Yingdi, Yang, Jinlong, Petek, Hrvoje, and Hou, J G. Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes. United States: N. p., 2010. Web. doi:10.1021/nl1023854.
Hu, Shuanglin, Zhao, Jin, Jin, Yingdi, Yang, Jinlong, Petek, Hrvoje, & Hou, J G. Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes. United States. doi:10.1021/nl1023854.
Hu, Shuanglin, Zhao, Jin, Jin, Yingdi, Yang, Jinlong, Petek, Hrvoje, and Hou, J G. Wed . "Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes". United States. doi:10.1021/nl1023854.
@article{osti_1012880,
title = {Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes},
author = {Hu, Shuanglin and Zhao, Jin and Jin, Yingdi and Yang, Jinlong and Petek, Hrvoje and Hou, J G},
abstractNote = {By first-principles theory we study the nearly free electron (NFE) states of carbon and boron nitride nanotubes. In addition to the well-known π* bands, we found a series of one-dimensional (1D) NFE bands with on-axis spatial distributions, which resemble atomic orbitals projected onto a plane. These bands are 1D counterparts of the recently discovered superatom orbitals of 0D fullerenes. In addition to the previously reported lowest energy NFE state with the angular quantum number l = 0 corresponding to s atomic orbital character, we find higher energy NFE bands with l > 0 corresponding to the p, d, etc., orbitals. We show that these atom-like states of nanotubes originate from the many-body screening, which is responsible for the image potential of the parent two-dimensional (2D) graphene or BN sheets. With a model potential that combines the short-range exchange-correlation and the long-range Coulomb interactions, we reproduce the energies and radial wave function profiles of the NFE states from the density functional theory calculations. When the nanotube radius exceeds the radial extent on NFE states, the NFE state energies converge to those of image potential states of the parent 2D molecular sheets. To explore possible applications in molecular electronics that take advantage of the NFE properties of nanotube building blocks, we investigate the modification of NFE states by transverse electric fields, alkali metal encapsulation, and lateral and concentric nanotube dimerization.},
doi = {10.1021/nl1023854},
journal = {Nano Letters, 10(12):4830-4838},
number = ,
volume = ,
place = {United States},
year = {2010},
month = {12}
}