剥脱关节
单层
缩放比例
材料科学
现存分类群
晶体结构
拓扑(电路)
Crystal(编程语言)
模板
晶体结构预测
作者
Michael Ashton,Joshua Paul,Susan B. Sinnott,Richard G. Hennig
标识
DOI:10.1103/physrevlett.118.106101
摘要
The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic clusters in a structure's unit cell, and determines their scaling with cell size. The search yielded 826 stable layered materials, which are considered as candidates for the formation of two-dimensional monolayers via exfoliation. Density-functional theory calculates the exfoliation energy of each material and 681 monolayers are found to exhibit exfoliation energies below those of certain already-extant two-dimensional materials, indicating the possibility of exfoliating them from bulk phases. The crystal structures of these two-dimensional materials provide templates for future theoretical searches of stable two-dimensional materials. The optimized structures and other data for all 826 monolayers are provided at https://materialsweb.org .
科研通智能强力驱动
Strongly Powered by AbleSci AI