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

描述：该奖项是对土耳其安卡拉比尔肯特大学材料和核工程系Taner Yildirim博士、Robert Briber博士和Bilkent大学物理系Selim Ciraci博士的合作研究的支持。他们计划研究立方烷材料的固态物理性质。立方烷(C8H8)是一个原子尺度的立方体，是一个非常应变的分子，它的90度键角挑战了碳的sp3键的经典概念。它的高生成热和高密度使其成为新一代燃料和炸药的令人兴奋的候选者。立方烷及其衍生物的许多固态性质鲜为人知。科学家们建议研究(A)稳定性、能量学和动力学，(B)压力对结构和相变的影响，(C)电子结构，以及(D)立方烷及其衍生物与各种金属、其他分子、表面和固体(如石墨和C60)的相互作用。这项研究将涉及马里兰大学和比尔肯特大学的小组进行的第一性原理计算和分子动力学模拟，以及由美国国家标准与技术研究所(NIST)的科学家进行的X射线和中子散射测量。范围：美国PI是一名新近在该研究领域建立了良好声誉的博士。他正在与NIST和马里兰大学的知名同事以及比尔肯特大学一位备受尊敬的物理学家合作。这项研究将大大有助于我们对应变分子工程中的设计和控制的理解，并将有助于继续尝试创造具有新性质的立方烷材料。美土双方使用的科学方法在材料合成、测量和理论知识方面具有互补性。科学合作应该是互惠互利的。

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.