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Title: Superatom orbitals of Sc₃N@C₈₀ and their intermolecular hybridization on Cu(110)-(2x1)-O surface

Abstract

We investigate the electronic structure of an endohedral fullerene, Sc₃N@C₈₀, chemisorbed on Cu(110)-(2x1)-O surface by scanning tunneling microscopy and density-functional theory. Scanning tunneling microscopy and spectroscopy identify a series of delocalized atomlike superatom molecular orbitals (SAMOs) in the Sc₃N@C₈₀ and its aggregates. By contrast to C60, the encapsulated Sc₃N cluster in Sc₃N@C₈₀ distorts the nearly-spherical central potential of the carbon cage, imparting an asymmetric spatial distribution to the SAMOs. When Sc₃N@C₈₀ molecules form dimers and trimers, however, the strong intermolecular hybridization results in highly symmetric hybridized SAMOs with clear bonding and antibonding characteristics. The electronic-structure calculations on Sc3N@C80 and its aggregates confirm the existence of SAMOs and reproduce their hybridization as observed in the experiment.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1001477
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics, 81(8):085434
Additional Journal Information:
Journal Volume: 81; Journal Issue: 8; Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BONDING; CARBON; CENTRAL POTENTIAL; DIMERS; ELECTRONIC STRUCTURE; HYBRIDIZATION; SCANNING TUNNELING MICROSCOPY; SPATIAL DISTRIBUTION; SPECTROSCOPY; Environmental Molecular Sciences Laboratory

Citation Formats

Huang, Tian, Zhao, Jin, Feng, Min, Petek, Hrvoje, Yang, Shangfeng, and Dunsch, Lothar. Superatom orbitals of Sc₃N@C₈₀ and their intermolecular hybridization on Cu(110)-(2x1)-O surface. United States: N. p., 2010. Web. doi:10.1103/PhysRevB.81.085434.
Huang, Tian, Zhao, Jin, Feng, Min, Petek, Hrvoje, Yang, Shangfeng, & Dunsch, Lothar. Superatom orbitals of Sc₃N@C₈₀ and their intermolecular hybridization on Cu(110)-(2x1)-O surface. United States. doi:10.1103/PhysRevB.81.085434.
Huang, Tian, Zhao, Jin, Feng, Min, Petek, Hrvoje, Yang, Shangfeng, and Dunsch, Lothar. Wed . "Superatom orbitals of Sc₃N@C₈₀ and their intermolecular hybridization on Cu(110)-(2x1)-O surface". United States. doi:10.1103/PhysRevB.81.085434.
@article{osti_1001477,
title = {Superatom orbitals of Sc₃N@C₈₀ and their intermolecular hybridization on Cu(110)-(2x1)-O surface},
author = {Huang, Tian and Zhao, Jin and Feng, Min and Petek, Hrvoje and Yang, Shangfeng and Dunsch, Lothar},
abstractNote = {We investigate the electronic structure of an endohedral fullerene, Sc₃N@C₈₀, chemisorbed on Cu(110)-(2x1)-O surface by scanning tunneling microscopy and density-functional theory. Scanning tunneling microscopy and spectroscopy identify a series of delocalized atomlike superatom molecular orbitals (SAMOs) in the Sc₃N@C₈₀ and its aggregates. By contrast to C60, the encapsulated Sc₃N cluster in Sc₃N@C₈₀ distorts the nearly-spherical central potential of the carbon cage, imparting an asymmetric spatial distribution to the SAMOs. When Sc₃N@C₈₀ molecules form dimers and trimers, however, the strong intermolecular hybridization results in highly symmetric hybridized SAMOs with clear bonding and antibonding characteristics. The electronic-structure calculations on Sc3N@C80 and its aggregates confirm the existence of SAMOs and reproduce their hybridization as observed in the experiment.},
doi = {10.1103/PhysRevB.81.085434},
journal = {Physical Review. B, Condensed Matter and Materials Physics, 81(8):085434},
issn = {1098-0121},
number = 8,
volume = 81,
place = {United States},
year = {2010},
month = {2}
}