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dc.contributor.authorRuberto, R.
dc.contributor.authorPastore, G.
dc.contributor.authorÖzen, Alimet Sema
dc.contributor.authorAkdeniz, Zehra
dc.contributor.authorTosi, M. P.
dc.description.abstractWe report relativistic density-functional calculations for the equilibrium structures and the vibrational frequencies of the (HgCl2)(n) molecules with n = 1 to 3, as part of a broad exploration of the potential energy landscape of these compounds that will later be used to develop their pseudoclassical inter-atomic force laws. The calculations are carried out both in a physical plane-waves-expansion approach and in a quantum-chemical localized-Gaussians-expansion approach, with mutually consistent results within their expected accuracy, and are supplemented by analysis of the bond type and of the valence-electrons localization. The relativistic results are also compared with those of analogous non-relativistic calculations. For the monomer and the dimer we find close agreement with the earlier results of Kaupp and von Schnering and of Donald, Hargittai and Hoffmann, and in particular for the mechanical-equilibrium shape of the dimer we confirm their prediction of a major symmetry-breaking distortion driven by relativistic effects. We find an analogous relativistic structural distortion for the trimer, leading to alternative mechanical-equilibrium shapes that can all be viewed as resulting from the direct addition of a monomer to a dimer. The basic ground-state structures of the trimer clearly are precursors to the unique crystal structure of HgCl2 as a lamellar crystal formed from stripes of Cl-Hg-Cl molecules.en_US
dc.description.sponsorshipTUBITAKTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK); Abdus Salam ICTP; ITUYBHMIstanbul Technical University [10822009]en_US
dc.description.sponsorshipTwo of us (A.S.O. and Z.A.) wish to acknowledge support from TUBITAK. Z.A. also acknowledges support and hospitality from the Abdus Salam ICTP, and A.S.O. thanks ITUYBHM for their support with Grant No. 10822009 and acknowledges fruitful discussions on relativistic effects with M. Zahid Ertem. R. R. acknowledges the Department of Physics of Trieste University for hospitality. Finally, M. P. T. is grateful to the Condensed Matter and Statistical Mechanics Group of the Abdus Salam ICTP for their hospitality.en_US
dc.relation.ispartofEuropean Physical Journal Den_US
dc.subject[No Keywords]en_US
dc.titleStatic and dynamic structure of monomers, dimers and trimers of HgCl2 from density-functional calculationsen_US
dc.departmentDenizcilik Fakültesi, Deniz Ulaştırma İşletme Mühendisliği Bölümüen_US
dc.departmentFen Edebiyat Fakültesi, Fizik Bölümüen_US
dc.department-temp[Ruberto, R.] Univ Messina, cNISM, I-98166 Messina, Italy; [Ruberto, R.] Univ Messina, Dipartimento Fis, I-98166 Messina, Italy; [Pastore, G.] cNR IOM, I-34151 Trieste, Italy; [Pastore, G.] Univ Trieste, Dipartimento Fis, I-34151 Trieste, Italy; [Ozen, A. S.; Akdeniz, Z.] Piri Reis Univ, Fac Arts & Sci, TR-34940 Istanbul, Turkey; [Tosi, M. P.] Scuola Normale Super Pisa, I-50126 Pisa, Italyen_US
dc.contributor.institutionauthorÖzen, Alimet Sema
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US

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