US-Turkey Cooperative Research: Investigation of the Novel Electronic, Stuctural and Dynamical Properties of Cubane and Various Cubane Derivatives

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Description: This award is for support of a cooperative research by Drs. Taner Yildirim, and Robert Briber, Department of Materials and Nuclear Engineering at the University of Maryland, and Dr. Selim Ciraci, Physics Department at Bilkent University in Ankara, Turkey. They plan to study the solid state physical properties of cubane materials. Cubane (C8H8), an atomic scale cube, is an immensely strained molecule whose 90 degree bond angle challenges classical notions of the sp3 bonding of carbons. Its high heat of formation and density make it an exciting candidate for a new generation of fuels and explosives. Many solid state properties of cubane and its derivatives are poorly understood. The scientists propose to investigate the (a) stability, energetics, and dynamics, (b) effect of pressure on structure and phase transition, (c) electronic structure, and (d) interaction of cubane and its derivatives with various metals, with other molecules, surfaces, and solids (e.g. graphite and C60). The study will involve first principle calculations and molecular dynamics simulations by groups from the Universities of Maryland and Bilkent, and x-ray and neutron scattering measurements performed by the National Institute of Standards and Technology (NIST) scientists. Scope: The U.S. PI is a recent Ph.D. who has established a solid reputation in this research area. He is collaborating with well-established colleagues at NIST and at the University of Maryland, and with a well-respected physicist at Bilkent University. The study will contribute substantially to our understanding of the design and control in strained-molecule engineering, and will benefit continuing attempts to create cubane-based materials with novel properties. The scientific methods used by the US and Turkish sides are complementary in terms of material synthesis, measurement, and theoretical expertise. The scientific collaboration should be mutually beneficial.