Detection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclusters

Handle URI:
http://hdl.handle.net/10754/626693
Title:
Detection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclusters
Authors:
Pablo-Pedro, Ricardo ( 0000-0003-4659-1996 ) ; Lopez-Rios, Hector ( 0000-0002-8775-8046 ) ; Fomine, Serguei; Dresselhaus, Mildred S.
Abstract:
Utilizing 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.
Citation:
Pablo-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.
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry Letters
KAUST Grant Number:
OSR- 2015-CRG4-2634
Issue Date:
16-Jan-2017
DOI:
10.1021/acs.jpclett.6b02773
Type:
Article
ISSN:
1948-7185
Sponsors:
H.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).
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Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorPablo-Pedro, Ricardoen
dc.contributor.authorLopez-Rios, Hectoren
dc.contributor.authorFomine, Sergueien
dc.contributor.authorDresselhaus, Mildred S.en
dc.date.accessioned2018-01-04T07:51:39Z-
dc.date.available2018-01-04T07:51:39Z-
dc.date.issued2017-01-16en
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.en
dc.identifier.issn1948-7185en
dc.identifier.doi10.1021/acs.jpclett.6b02773en
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.en
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).en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleDetection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclustersen
dc.typeArticleen
dc.identifier.journalThe Journal of Physical Chemistry Lettersen
dc.contributor.institutionDepartment of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United Statesen
dc.contributor.institutionInstituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, CU, Coyoacán, Ciudad de México 04510, Mexicoen
dc.contributor.institutionDepartment of Physics and Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United Statesen
kaust.grant.numberOSR- 2015-CRG4-2634en
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