焓
密度泛函理论
材料科学
动能
分子动力学
热力学
晶体结构
结构稳定性
标准生成焓变
化学稳定性
晶体结构预测
化学物理
计算化学
结晶学
物理化学
化学
物理
结构工程
量子力学
工程类
作者
Karlo Nolkemper,Markus Antonietti,Thomas D. Kühne,S. Alireza Ghasemi
标识
DOI:10.1021/acs.jpcc.3c03539
摘要
We present three dynamically and thermally stable polymorphs of CN2, which we identify through a systematic, multistep, and comprehensive structure search. They consist of nitrogen-rich structural motifs and modestly large pores. Kinetic stability is examined through long-term molecular dynamical simulations at an elevated temperature, where the interatomic interactions are treated using a new machine learning potential. Using density functional theory, we demonstrate their structural and electronic properties and compare them to polymorphs already available in the literature. The proposed structures are considerably more thermodynamically stable than their counterparts while desirably exhibiting energy levels suitable for photocatalytic water splitting. Also, calculations of enthalpy up to a modest value of external pressure show that the predicted polymorphs are thermodynamically more favorable than the previously proposed structures for high-pressure CN2.
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