Show simple item record

dc.contributor.authorPablo-Pedro, Ricardo
dc.contributor.authorLopez-Rios, Hector
dc.contributor.authorFomine, Serguei
dc.contributor.authorDresselhaus, Mildred S.
dc.date.accessioned2018-01-04T07:51:39Z
dc.date.available2018-01-04T07:51:39Z
dc.date.issued2017-01-20
dc.identifier.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.
dc.identifier.issn1948-7185
dc.identifier.doi10.1021/acs.jpclett.6b02773
dc.identifier.urihttp://hdl.handle.net/10754/626693
dc.description.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.
dc.description.sponsorshipH.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).
dc.publisherAmerican Chemical Society (ACS)
dc.titleDetection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclusters
dc.typeArticle
dc.identifier.journalThe Journal of Physical Chemistry Letters
dc.contributor.institutionDepartment of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States
dc.contributor.institutionInstituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, CU, Coyoacán, Ciudad de México 04510, Mexico
dc.contributor.institutionDepartment of Physics and Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
kaust.grant.numberOSR- 2015-CRG4-2634
dc.date.published-online2017-01-20
dc.date.published-print2017-02-02


This item appears in the following Collection(s)

Show simple item record