Equilibrium structure of germanium sulfur GenSm, clusters

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dc.authorscopusid54886315200
dc.authorscopusid57198038014
dc.contributor.authorDalgic S.S.
dc.contributor.authorCaliskan M.
dc.date.accessioned2024-06-12T10:29:10Z
dc.date.available2024-06-12T10:29:10Z
dc.date.issued2007
dc.description.abstractWe determine a refined model for the interionic interactions in Ge nSm, clusters by an analysis of data on their molecular structures. The adopted potential energy function is based on the interionic force model proposed by Akdeniz and Tosi. The microscopic model used for Ge nSm clusters incorporates the Born Model of cohesion and shell model for vibrational motions, bond length and crystal defects. Electron shell deformability is described through the effective valences, the electric and overlap polarizabilities of the sulfurs. The two different overlap repulsive energy form have been tested. The equilibrium molecular structure has also been predicted with molecular dynamics simulation. It has been shown that the calculated bond lengths and bond angles are in good agreement with experimental data and those obtained by chemical structure calculations. In addition, the liquid structure of GeS2 is obtained by Variational Hypernetted Chain (VMHNC) approximation using the effective potential derived from the interionic force model within the polarizable ion potential.en_US
dc.identifier.endpage3060en_US
dc.identifier.issn1454-4164
dc.identifier.issue10en_US
dc.identifier.scopus2-s2.0-38549124075en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage3054en_US
dc.identifier.urihttps://hdl.handle.net/20.500.14551/17618
dc.identifier.volume9en_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherNational Institute of Optoelectronicsen_US
dc.relation.ispartofJournal of Optoelectronics and Advanced Materialsen_US
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectEquilibrium Structure; Gensm; Interionic Force Modelen_US
dc.subjectCrystal Defects; Germanium; Germanium Compounds; Molecular Dynamics; Molecular Structure; Potential Energy Functions; Sulfur; Effective Potentials; Equilibrium Structures; Force Model; Gensm; Interionic Interactions; Microscopic Modeling; Molecular Dynamics Simulations; Structure Calculation; Bond Lengthen_US
dc.titleEquilibrium structure of germanium sulfur GenSm, clustersen_US
dc.typeConference Objecten_US

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