Detection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclusters
KAUST Grant NumberOSR- 2015-CRG4-2634
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AbstractUtilizing density functional theory (DFT) and a complete active space self-consistent field (CASSCF) approach,we study the electronic properties of rectangular silicene nano clusters with hydrogen passivated edges denoted by H-SiNCs (nz,na), with nz and na representing the zigzag and armchair directions, respectively. The results show that in the nz direction, the H-SiNCs prefer to be in a singlet (S = 0) ground state for nz > na. However, a transition from a singlet (S = 0) to a triplet (S = 1) ground state is revealed for na > nz. Through the calculated Raman spectrum, the S = 0 and S = 1 ground states can be observed by the E2g (G) and A (D) Raman modes. Furthermore, H-SiNC clusters are shown to have HOMO–LUMO (HL) energy gaps, which decrease as a function of na and nz for S = 0 and S = 1 states. The H-SiNC with a S = 1 ground state can be potentially used for silicene-based spintronic devices.
CitationPablo-Pedro R, Lopez-Rios H, Fomine S, Dresselhaus MS (2017) Detection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclusters. The Journal of Physical Chemistry Letters 8: 615–620. Available: http://dx.doi.org/10.1021/acs.jpclett.6b02773.
SponsorsH.L.R. gratefully acknowledges the Consejo Nacional de Ciencia y Tecnologia (CONACyT) for the graduate fellowship (291062). M.S.D. and R.P.-P. acknowledge the King Abdullah University of Science and Technology for support under contract (OSR- 2015-CRG4-2634). H.L.R. and S.F. also acknowledge the financial support from DGPA (Grant IN100215).
PublisherAmerican Chemical Society (ACS)