The potential energy curves （PECs） of three low-lying electronic states （X^3∑, a^1△, and a^3△） of SO radical have been studied by ab initio quantum chemical method. The calcula- tions were carried out with the ...The potential energy curves （PECs） of three low-lying electronic states （X^3∑, a^1△, and a^3△） of SO radical have been studied by ab initio quantum chemical method. The calcula- tions were carried out with the full valence complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference configuration in- teraction （MRCI） approach in combination with correlation-consistent basis sets. Effects of the core-valence correlation and relativistic corrections on the PECs are taken into account. The core-valence correlation correction is carried out with the cc-pCVDZ basis set. The way to consider the relativistic correction is to use the second-order Douglas-Kroll Hamiltonian approximation, and the correction is performed at the level of cc-pV5Z basis set. To obtain more reliable results, the PECs determined by the MRCI calculations are also corrected for size-extensivity errors by means of the Davidson modification （MRCI＋Q）. These PECs are extrapolated to the complete basis set limit by the two-point energy extrapolation scheme. With these PECs, the spectroscopic parameters are determined.展开更多
Using ab initio methods we have investigated the fluorination of graphene and find that different stoichiometric phases can be formed without a nucleation barrier, with the complete ＂2D-Teflon＂ CF phase being thermo...Using ab initio methods we have investigated the fluorination of graphene and find that different stoichiometric phases can be formed without a nucleation barrier, with the complete ＂2D-Teflon＂ CF phase being thermody- namically most stable. The fluorinated graphene is an insulator and turns out to be a perfect matrix-host for patterning nanoroads and quantum dots of pristine graphene. The electronic and magnetic properties of the nanoroads can be tuned by varying the edge orientation and width. The energy gaps between the highest occupied and lowest unoccupied molecular orbitals （HOMO-LUMO） of quantum dots are size-dependent and show a confinement typical of Dirac fermions. Furthermore, we study the effect of different basic coverage of F on graphene （with stoichiometries CF and C4F） on the band gaps, and show the suitability of these materials to host quantum dots of graphene with unique electronic properties.展开更多
文摘The potential energy curves （PECs） of three low-lying electronic states （X^3∑, a^1△, and a^3△） of SO radical have been studied by ab initio quantum chemical method. The calcula- tions were carried out with the full valence complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference configuration in- teraction （MRCI） approach in combination with correlation-consistent basis sets. Effects of the core-valence correlation and relativistic corrections on the PECs are taken into account. The core-valence correlation correction is carried out with the cc-pCVDZ basis set. The way to consider the relativistic correction is to use the second-order Douglas-Kroll Hamiltonian approximation, and the correction is performed at the level of cc-pV5Z basis set. To obtain more reliable results, the PECs determined by the MRCI calculations are also corrected for size-extensivity errors by means of the Davidson modification （MRCI＋Q）. These PECs are extrapolated to the complete basis set limit by the two-point energy extrapolation scheme. With these PECs, the spectroscopic parameters are determined.
文摘Using ab initio methods we have investigated the fluorination of graphene and find that different stoichiometric phases can be formed without a nucleation barrier, with the complete ＂2D-Teflon＂ CF phase being thermody- namically most stable. The fluorinated graphene is an insulator and turns out to be a perfect matrix-host for patterning nanoroads and quantum dots of pristine graphene. The electronic and magnetic properties of the nanoroads can be tuned by varying the edge orientation and width. The energy gaps between the highest occupied and lowest unoccupied molecular orbitals （HOMO-LUMO） of quantum dots are size-dependent and show a confinement typical of Dirac fermions. Furthermore, we study the effect of different basic coverage of F on graphene （with stoichiometries CF and C4F） on the band gaps, and show the suitability of these materials to host quantum dots of graphene with unique electronic properties.
