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Article: First principles study on the structure and electronic properties of 2-nitrimino-1 -nitroimidazolidine

TitleFirst principles study on the structure and electronic properties of 2-nitrimino-1 -nitroimidazolidine
Authors
Keywords2-nitrirnrno-l- nitroimidazolidine
Band gap
Electronic structure
Hydrogen bond
Issue Date2009
PublisherJohn Wiley & Sons, Inc. The Journal's web site is located at http://www.interscience.wiley.com/jpages/0020-7608
Citation
International Journal Of Quantum Chemistry, 2009, v. 109 n. 4, p. 720-725 How to Cite?
AbstractThe properties of 2-Nitrimino-l-nitroirnidazolidine are calculated by using SIESTA code, which adopts the standard Kohn-Sham self-consistent density functional method in the local density approximation. The structures and electronic properties are analyzed, and the factors that affect the impact sensitivity are discussed based on the crystal structure, band energy, and projected density of state. The reason for the smaller impact sensitivity compared to RDX (hexahydro-l,3,5-trinitro-l,3,5-triazine) is also explored from several respects such as the weakest bond dissociation energy in single molecule, and hydrogen bond, band gap in the crystal. © 2008 Wiley Periodicals, Inc.
Persistent Identifierhttp://hdl.handle.net/10722/59659
ISSN
2015 Impact Factor: 2.184
2015 SCImago Journal Rankings: 0.733
ISI Accession Number ID
Funding AgencyGrant Number
NSFCNSFA 10676025
Funding Information:

Contract grant number: NSFA 10676025.

References

 

DC FieldValueLanguage
dc.contributor.authorZhang, Hen_HK
dc.contributor.authorXu, LJen_HK
dc.contributor.authorZhang, FCen_HK
dc.contributor.authorCheng, XLen_HK
dc.contributor.authorAn, GWen_HK
dc.date.accessioned2010-05-31T03:54:40Z-
dc.date.available2010-05-31T03:54:40Z-
dc.date.issued2009en_HK
dc.identifier.citationInternational Journal Of Quantum Chemistry, 2009, v. 109 n. 4, p. 720-725en_HK
dc.identifier.issn0020-7608en_HK
dc.identifier.urihttp://hdl.handle.net/10722/59659-
dc.description.abstractThe properties of 2-Nitrimino-l-nitroirnidazolidine are calculated by using SIESTA code, which adopts the standard Kohn-Sham self-consistent density functional method in the local density approximation. The structures and electronic properties are analyzed, and the factors that affect the impact sensitivity are discussed based on the crystal structure, band energy, and projected density of state. The reason for the smaller impact sensitivity compared to RDX (hexahydro-l,3,5-trinitro-l,3,5-triazine) is also explored from several respects such as the weakest bond dissociation energy in single molecule, and hydrogen bond, band gap in the crystal. © 2008 Wiley Periodicals, Inc.en_HK
dc.languageengen_HK
dc.publisherJohn Wiley & Sons, Inc. The Journal's web site is located at http://www.interscience.wiley.com/jpages/0020-7608en_HK
dc.relation.ispartofInternational Journal of Quantum Chemistryen_HK
dc.rightsInternational Journal of Quantum Chemistry. Copyright © John Wiley & Sons, Inc.en_HK
dc.subject2-nitrirnrno-l- nitroimidazolidineen_HK
dc.subjectBand gapen_HK
dc.subjectElectronic structureen_HK
dc.subjectHydrogen bonden_HK
dc.titleFirst principles study on the structure and electronic properties of 2-nitrimino-1 -nitroimidazolidineen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0020-7608&volume=109&spage=720&epage=725&date=2009&atitle=First+principles+study+on+the+structure+and+electronic+properties+of+2-Nitrimino-1-nitroimidazolidineen_HK
dc.identifier.emailZhang, FC: fuchun@hkucc.hku.hken_HK
dc.identifier.authorityZhang, FC=rp00840en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1002/qua.21866en_HK
dc.identifier.scopuseid_2-s2.0-62449167680en_HK
dc.identifier.hkuros155403en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-62449167680&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume109en_HK
dc.identifier.issue4en_HK
dc.identifier.spage720en_HK
dc.identifier.epage725en_HK
dc.identifier.isiWOS:000262571900010-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridZhang, H=36079255200en_HK
dc.identifier.scopusauthoridXu, LJ=7404744027en_HK
dc.identifier.scopusauthoridZhang, FC=14012468800en_HK
dc.identifier.scopusauthoridCheng, XL=12800958800en_HK
dc.identifier.scopusauthoridAn, GW=36876046600en_HK

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