Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy
Апстракт
We show that the substitutional vacancy in graphene forms a dynamical Jahn-Teller center. The adiabatic potential surface resulting from the electron-lattice coupling was computed using density-functional methods, and subsequently the Schrodinger equation was solved for the nuclear motion. Our calculations show a large tunneling splitting 3 Gamma estimated to be about 65 cm(-1). The effect results in a large delocalization of the carbon nuclear wave functions around the vacancy, leading to a significant broadening of the Jahn-Teller active sp(2)sigma electron states. The tunneling splitting should be observable in electron paramagnetic resonance and two-photon resonance scattering experiments.
Извор:
Physical Review B: Condensed Matter and Materials Physics, 2012, 86, 8Финансирање / пројекти:
- US Department of Energy [DE-FG02-00ER45818]
DOI: 10.1103/PhysRevB.86.085458
ISSN: 2469-9950; 2469-9969
WoS: 000308128700006
Scopus: 2-s2.0-84865687674
Колекције
Институција/група
VinčaTY - JOUR AU - Popović, Zoran S. AU - Nanda, B. R. K. AU - Satpathy, Sashi PY - 2012 UR - https://vinar.vin.bg.ac.rs/handle/123456789/5023 AB - We show that the substitutional vacancy in graphene forms a dynamical Jahn-Teller center. The adiabatic potential surface resulting from the electron-lattice coupling was computed using density-functional methods, and subsequently the Schrodinger equation was solved for the nuclear motion. Our calculations show a large tunneling splitting 3 Gamma estimated to be about 65 cm(-1). The effect results in a large delocalization of the carbon nuclear wave functions around the vacancy, leading to a significant broadening of the Jahn-Teller active sp(2)sigma electron states. The tunneling splitting should be observable in electron paramagnetic resonance and two-photon resonance scattering experiments. T2 - Physical Review B: Condensed Matter and Materials Physics T1 - Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy VL - 86 IS - 8 DO - 10.1103/PhysRevB.86.085458 ER -
@article{ author = "Popović, Zoran S. and Nanda, B. R. K. and Satpathy, Sashi", year = "2012", abstract = "We show that the substitutional vacancy in graphene forms a dynamical Jahn-Teller center. The adiabatic potential surface resulting from the electron-lattice coupling was computed using density-functional methods, and subsequently the Schrodinger equation was solved for the nuclear motion. Our calculations show a large tunneling splitting 3 Gamma estimated to be about 65 cm(-1). The effect results in a large delocalization of the carbon nuclear wave functions around the vacancy, leading to a significant broadening of the Jahn-Teller active sp(2)sigma electron states. The tunneling splitting should be observable in electron paramagnetic resonance and two-photon resonance scattering experiments.", journal = "Physical Review B: Condensed Matter and Materials Physics", title = "Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy", volume = "86", number = "8", doi = "10.1103/PhysRevB.86.085458" }
Popović, Z. S., Nanda, B. R. K.,& Satpathy, S.. (2012). Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy. in Physical Review B: Condensed Matter and Materials Physics, 86(8). https://doi.org/10.1103/PhysRevB.86.085458
Popović ZS, Nanda BRK, Satpathy S. Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy. in Physical Review B: Condensed Matter and Materials Physics. 2012;86(8). doi:10.1103/PhysRevB.86.085458 .
Popović, Zoran S., Nanda, B. R. K., Satpathy, Sashi, "Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy" in Physical Review B: Condensed Matter and Materials Physics, 86, no. 8 (2012), https://doi.org/10.1103/PhysRevB.86.085458 . .