First-principles investigation of structural and electronic properties of solid cubane and its doped derivatives

Simple item page
buir.contributor.authorÇıracı, Salim
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage7633en_US
dc.citation.issueNumber11en_US
dc.citation.spage7625en_US
dc.citation.volumeNumber62en_US
dc.contributor.authorYildirim, T.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.contributor.authorKılıç, Ç.en_US
dc.contributor.authorBuldum, A.en_US
dc.date.accessioned2019-02-06T07:51:28Z
dc.date.available2019-02-06T07:51:28Z
dc.date.issued2000en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractThe electronic and structural properties of molecular and solid cubane have been studied by first-principles, self-consistent field total energy calculations. Calculated molecular properties such as equilibrium geometry and electronic and vibrational spectra are found to be in good agreement with experimental data. Structural parameters and the energetics of both the low-temperature, orientationally ordered and high-temperature, orientationally disordered or plastic phases of solid cubane are determined. The valence band of solid cubane is derived from the molecular states; the energy gap between the lowest unoccupied and highest occupied molecular orbital bands is rather large due to the saturated carbon atoms. The effect of alkali-metal-atom doping on the electronic energy bands is investigated. It is found that the metallic band of doped cubane is derived from the undoped solid cubane’s lowest conduction band with a significant contribution from the alkali-metal atom.en_US
dc.description.provenanceSubmitted by Mustafa Er (mer@bilkent.edu.tr) on 2019-02-06T07:51:28Z No. of bitstreams: 1 First - principles investigation of structural and electronic properties of solid cubane and its doped derivatives.pdf: 696239 bytes, checksum: 97d14ae8b401d04417d1d0b48a3f2bd9 (MD5)en
dc.description.provenanceMade available in DSpace on 2019-02-06T07:51:28Z (GMT). No. of bitstreams: 1 First - principles investigation of structural and electronic properties of solid cubane and its doped derivatives.pdf: 696239 bytes, checksum: 97d14ae8b401d04417d1d0b48a3f2bd9 (MD5) Previous issue date: 2000en
dc.identifier.doi10.1103/PhysRevB.62.7625en_US
dc.identifier.eissn1550-235X
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/11693/48919
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttps://doi.org/10.1103/PhysRevB.62.7625en_US
dc.source.titlePhysical Review B: covering condensed matter and materials physicsen_US
dc.subjectPhysicsen_US
dc.titleFirst-principles investigation of structural and electronic properties of solid cubane and its doped derivativesen_US
dc.typeArticleen_US

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
First - principles investigation of structural and electronic properties of solid cubane and its doped derivatives.pdf
Size:
679.92 KB
Format:
Adobe Portable Document Format
Description:
Full printable version
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

Scholarly Publications - Physics