DC Field | Value | Language |
---|---|---|
dc.contributor.author | Choi, Changhyeok | ko |
dc.contributor.author | Yoo, Hae-Wook | ko |
dc.contributor.author | Goh, Eun Mee | ko |
dc.contributor.author | Cho, Soo Gyeong | ko |
dc.contributor.author | Jung, Yousung | ko |
dc.date.accessioned | 2016-09-06T07:17:37Z | - |
dc.date.available | 2016-09-06T07:17:37Z | - |
dc.date.created | 2016-07-26 | - |
dc.date.created | 2016-07-26 | - |
dc.date.issued | 2016-06 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY A, v.120, no.21, pp.4249 - 4255 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | http://hdl.handle.net/10203/212268 | - |
dc.description.abstract | We have studied molecular structures and kinetic stabilities of M(N-5)(3) (M = Sc, Y) and M(N-5)(4) (M = Ti, Zr, Hf) complexes theoretically. All of these compounds are found to be stable with more than a 13 kcal/mol of kinetic barrier. In particular, Ti(N-5)(4) showed the largest dissociation energy of 173.0 kcal/mol and thermodynamic stability. This complex had a high nitrogen content (85% by weight), and a significantly high nitrogen to metal ratio (20:1) among the neutral M(N-5)(n) species studied here and in the literature. Ti(N-5)(4) is thus forecasted to be a good candidate for a nitrogen-rich high-energy density material (HEDM). We reveal in further detail using ab initio molecular dynamics simulations that the dissociation pathways of M(N-5)(n) involve the rearrangements of the bonding configurations before dissociation | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | ELECTRONIC-STRUCTURE CALCULATIONS | - |
dc.subject | MATRIX INFRARED-SPECTRA | - |
dc.subject | FUNCTIONAL CALCULATIONS | - |
dc.subject | KINETIC STABILITY | - |
dc.subject | DINITROGEN COMPLEXES | - |
dc.subject | ENERGETIC MATERIALS | - |
dc.subject | DFT CALCULATIONS | - |
dc.subject | SOLID ARGON | - |
dc.subject | ATOMS | - |
dc.subject | METAL | - |
dc.title | Ti(N-5)(4) as a Potential Nitrogen-Rich Stable High-Energy. Density Material | - |
dc.type | Article | - |
dc.identifier.wosid | 000378663200018 | - |
dc.identifier.scopusid | 2-s2.0-84975830557 | - |
dc.type.rims | ART | - |
dc.citation.volume | 120 | - |
dc.citation.issue | 21 | - |
dc.citation.beginningpage | 4249 | - |
dc.citation.endingpage | 4255 | - |
dc.citation.publicationname | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.identifier.doi | 10.1021/acs.jpca.6b04226 | - |
dc.contributor.localauthor | Jung, Yousung | - |
dc.contributor.nonIdAuthor | Choi, Changhyeok | - |
dc.contributor.nonIdAuthor | Yoo, Hae-Wook | - |
dc.contributor.nonIdAuthor | Cho, Soo Gyeong | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE CALCULATIONS | - |
dc.subject.keywordPlus | MATRIX INFRARED-SPECTRA | - |
dc.subject.keywordPlus | FUNCTIONAL CALCULATIONS | - |
dc.subject.keywordPlus | KINETIC STABILITY | - |
dc.subject.keywordPlus | DINITROGEN COMPLEXES | - |
dc.subject.keywordPlus | ENERGETIC MATERIALS | - |
dc.subject.keywordPlus | DFT CALCULATIONS | - |
dc.subject.keywordPlus | SOLID ARGON | - |
dc.subject.keywordPlus | ATOMS | - |
dc.subject.keywordPlus | METAL | - |
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