Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, Milan, Italy.
Phys Chem Chem Phys. 2019 Oct 9;21(39):21814-21823. doi: 10.1039/c9cp03978c.
We propose a new class of carbon allotropes obtained by combining linear sp carbon chains with sp3 bulk carbon. The structure of these crystalline carbon allotropes consists of sp chains inserted in cylindrical cavities periodically arranged in hexagonal diamond (lonsdaleite). We carry out a detailed computational analysis of the structural, electronic, and vibrational properties of a simple form in this class: a single C6 strand embedded in a nm-sized cavity. We obtain a metallic allotrope exhibiting characteristic high-frequency vibrations associated with the sp chain stretching modes, and characterized by long-time room-temperature stability. In addition, we suggest how numerous similar allotropes could be constructed within this class, that we call zayedenes, all characterized by comparable metallicity and high-frequency vibrations.
我们提出了一类新的碳同素异形体，它是通过将线性 sp 碳链与 sp3 块状碳结合而得到的。这些晶态碳同素异形体的结构由插入周期性排列在六方金刚石（蓝丝黛尔石）中的圆柱形腔中的 sp 链组成。我们对该类中的一种简单形式进行了详细的结构、电子和振动性质的计算分析：一个嵌入在纳米级腔中的单个 C6 链。我们得到了一种金属同素异形体，它表现出与 sp 链拉伸模式相关的特征高频振动，并具有长时间的室温稳定性。此外，我们还提出了如何在我们称之为扎伊丹的这一类中构建许多类似的同素异形体，它们都具有可比的金属性和高频振动。
