Tunable Assembly of sp3 Cross-Linked 3D Graphene Monoliths: A First-Principles Prediction
Tunable Assembly of sp3 Cross-Linked 3D Graphene Monoliths: A First-Principles Prediction
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DOI：
10.1002/adfm.201301077
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发表时间：
2013-12-17
影响因子：
19
通讯作者：
Ahuja, Rajeev
中科院分区：
文献类型：
--
作者：
Jiang, Xue;Zhao, Jijun;Ahuja, Rajeev
石墨烯应用中的最大挑战之一是如何制造包含石墨烯片的3D架构，其中所得架构继承了石墨烯的优异固有特性，但克服了其缺点。以锯齿形或扶手椅形石墨烯纳米带为结构单元，sp（3）碳链为结点，构建了两个系列的三维石墨烯单块，并基于第一性原理对其力学和电学性质进行了计算. sp（2）纳米带和sp（3）连接体之间的完美匹配导致有利的能量和机械/动态稳定性。由于其定制的图案，葡萄酒架状孔，和刚性sp（3）连接，这些GM具有高的表面积，可观的机械强度，和可调的带隙。锯齿形GM在很宽的范围内具有负的线性压缩系数。通过同时解决石墨烯片的零间隙和维度的问题，这些GM为许多应用提供了可行的策略，例如，微电子器件、能量存储、分子筛、敏感压力检测器和电信线路系统。
One of the biggest challenges in graphene applications is how one can fabricate 3D architectures comprising graphene sheets in which the resulting architectures have inherited graphene's excellent intrinsic properties but have overcome its shortcomings. Two series of 3D graphene monoliths (GMs) using zigzag or armchair graphene nanoribbons as building blocks and sp(3) carbon chains as junction nodes are constructued, and calculations based on first principles are performed in order to predict their mechanical and electronic properties. The perfect match between sp(2) nanoribbons and sp(3) linkers results in favorable energy and mechanical/dynamic stability. Owing to their tailored motifs, wine-rack-like pores, and rigid sp(3) linkers, these GMs possess high surface areas, appreciable mechanical strength, and tunable band gaps. Negative linear compressibilities in a wide range are found for the zigzag GMs. By solving the problems of zero gap and dimensionality of graphene sheets simultaneously, these GMs offer a viable strategy towards many applications, e.g., microelectronic devices, energy storage, molecular sieves, sensitive pressure detectors, and telecommunication line systems.