使用官能化金刚烷的晶体工程
Crystal engineering using functionalized adamantane
摘要：
我们进行了第一性原理的化学功能化金刚烷分子的晶体的结构，电子和光学性质的调查。由硼和氮取代官能化形成的几种分子构建块被认为是用于构建氧化锌和纤锌矿晶体，并且所得结构呈现出大的体积模量和内聚能、宽的和直接的带隙以及低介电常数（低- $κ$材料）。这些性质为这种结构提供了高达室温的稳定性，优于典型的分子晶体。这表明了一个可能的路线图，晶体工程使用功能化金刚石，与潜在的应用范围从纳米器件的导线之间的空间填充纳米机电系统。
英文摘要：
We performed a first principles investigation on the structural, electronic, and optical properties of crystals made of chemically functionalized adamantane molecules. Several molecular building blocks, formed by boron and nitrogen substitutional functionalizations, were considered to build zincblende and wurtzite crystals, and the resulting structures presented large bulk moduli and cohesive energies, wide and direct bandgaps, and low dielectric constants (low-$κ$ materials). Those properties provide stability for such structures up to room temperature, superior to those of typical molecular crystals. This indicates a possible road map for crystal engineering using functionalized diamondoids, with potential applications ranging from space filling between conducting wires in nanodevices to nano-electro-mechanical systems.
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