Electronic structure and electron-phonon coupling of carbon clathrates C40, C34, and C46 doped with interstitial halogen atoms (fluorine, iodine) in the fullerenic cages of the host, have been investigated from first principles. It turns out that, while in C40 and C46 the halogen is only partially reduced, in FC34 an electron is transferred to the guest ion by injecting holes in the valence band of the host. The calculated electron-phonon coupling constant is as large as λ=0.85. We propose that halogen-doped carbon clathrates might represent another form of tetrahedral carbon, in addition to the recently found B-doped diamond, suitable to turn superconductive at high temperature (Tc∼77 K from McMillan formula).
Zipoli, F., Bernasconi, M., Benedek, G. (2006). Electron-phonon coupling in halogen-doped carbon clathrates from first principles. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 74(20), 205408 [10.1103/PhysRevB.74.205408].
Electron-phonon coupling in halogen-doped carbon clathrates from first principles
ZIPOLI, FEDERICO;BERNASCONI, MARCO;BENEDEK, GIORGIO
2006
Abstract
Electronic structure and electron-phonon coupling of carbon clathrates C40, C34, and C46 doped with interstitial halogen atoms (fluorine, iodine) in the fullerenic cages of the host, have been investigated from first principles. It turns out that, while in C40 and C46 the halogen is only partially reduced, in FC34 an electron is transferred to the guest ion by injecting holes in the valence band of the host. The calculated electron-phonon coupling constant is as large as λ=0.85. We propose that halogen-doped carbon clathrates might represent another form of tetrahedral carbon, in addition to the recently found B-doped diamond, suitable to turn superconductive at high temperature (Tc∼77 K from McMillan formula).I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.