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Feng, M.1
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Petek, H.5
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9
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42349102569
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60 solid (10.05Å). All measurements were performed at 77.3 K.
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60 solid (10.05Å). All measurements were performed at 77.3 K.
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10
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42349096653
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dI/dV images were acquired by positioning the scanning tunneling microscope tip at each point under constant current (engaged-loop conditions) and then measuring the dI/dV signal with lock-in detection (tunneling current driven at 267 Hz with 18-mV modulation of the junction bias under open-loop conditions).
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dI/dV images were acquired by positioning the scanning tunneling microscope tip at each point under constant current (engaged-loop conditions) and then measuring the dI/dV signal with lock-in detection (tunneling current driven at 267 Hz with 18-mV modulation of the junction bias under open-loop conditions).
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11
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33845316437
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D. B. Dougherty, P. Maksymovych, J. Lee, J. T. Yates Jr., Phys. Rev. Lett. 97, 236806 (2006).
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Dougherty, D.B.1
Maksymovych, P.2
Lee, J.3
Yates Jr., J.T.4
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42349088692
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60/Cu(110)-(2x1)-O surfaces below 5 V indicates weak perturbation of the electronic structure by the oxide.
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60/Cu(110)-(2x1)-O surfaces below 5 V indicates weak perturbation of the electronic structure by the oxide.
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13
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19744381327
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42349099495
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DFT calculations predict LUMO+2 and LUMO+3 to be separated by 0.17 eV and to have similar orbital distributions. Experimentally, in the 2.8 to 3.2 V range, dz/dV spectra and dI/dV imaging do not show evidence for two distinct states. Whereas we attribute our experimental observations to LUMO+2, the observed DOS may also have contributions from LUMO+3.
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DFT calculations predict LUMO+2 and LUMO+3 to be separated by 0.17 eV and to have similar orbital distributions. Experimentally, in the 2.8 to 3.2 V range, dz/dV spectra and dI/dV imaging do not show evidence for two distinct states. Whereas we attribute our experimental observations to LUMO+2, the observed DOS may also have contributions from LUMO+3.
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20
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42349094855
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Using the generalized gradient approximation to DFT with the Perdew-Becke-Ernzehof functional, we calculated the electronic structure of isolated C60 molecules (18, The 30-by-30-by-30 Å unit cell was used to avoid the interaction between C60 molecules. The energy cutoff for the plane waves was 400 eV. The results were checked using localized density approximation with the Ceperley and Alder functional, and the difference was negligible (19, SAMO DOS represents the difference between the total DOS and that projected onto the atomic orbitals on C and Li atoms. Calculating the localized and delocalized states on an equal footing is best accomplished with a plane-wave basis set, as was done in (20) for a C60 solid. To characterize the diffuse states with an atomic basis requires an appropriately large basis set
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60 solid. To characterize the diffuse states with an atomic basis requires an appropriately large basis set.
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25
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Blase, X.1
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42349107163
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We thank J. Lee and J. T. Yates Jr. for their contributions to templated C60 growth, sharing their expertise, and provisioning the LT-STM. We also thank R. W. Field, J. Yang, and D. Pratt for discussions. Grants from the U.S. Department of Energy (DOE DE-FG02-03ER15434, the Petroleum Research Fund 44158-ACS, and Ikerbasque supported this research. Calculations were performed in the Environmental Molecular Sciences Laboratory at the Pacific Northwest National Laboratory, a user facility sponsored by the DOE Office of Biological and Environmental Research
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60 growth, sharing their expertise, and provisioning the LT-STM. We also thank R. W. Field, J. Yang, and D. Pratt for discussions. Grants from the U.S. Department of Energy (DOE DE-FG02-03ER15434), the Petroleum Research Fund (44158-ACS), and Ikerbasque supported this research. Calculations were performed in the Environmental Molecular Sciences Laboratory at the Pacific Northwest National Laboratory, a user facility sponsored by the DOE Office of Biological and Environmental Research.
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