报告名称：Modeling symmetric and defect-free carbon schwarzites into various zeolite templates

报告人： Gian-Marco RIGNANESE，教授，比利时鲁汶天主教大学

时间：2023.10.24（本周二） 上午9：00

地点：西工大友谊校区创新大厦B座1330

主持人：王俊杰教授

报告摘要：

Recently, a process has been proposed for generating negatively-curved carbon schwarzites via zeolite-templating [1]. However, the proposed process leads to atomistic models which are not very symmetric and often rather defective. In this talk, I will present an improved generation approach which is based on imposing symmetry constraints and which systematically leads to defect-free, hence more stable, schwarzites. The stability of the newly predicted symmetric schwarzites is also compared to that of other carbon nanostructures (in particular carbon nanotubes — CNTs), which could also be accommodated within the same templates. The calculations suggest that only a few of these (such as FAU, SBT and SBS) can fit schwarzites more stable than CNTs. The predictions [2] could help experimentalists in the crucial choice of the template for the challenging synthesis of schwarzites. Furthermore, being highly symmetric and stable phases, the models could also be synthesized by means of other experimental procedures.

[1] E. Braun et al., Proc. Natl. Acad. Sci. 115, E8116–E8124 (2018)

[2] E. Marazzi et al., Carbon 215, 118385 (2023)

报告人简介：

Gian-Marco RIGNANESE，博士，比利时鲁汶天主教大学教授，鲁汶天主教大学凝聚态物质与纳米技术研究所(IMCN)模拟部主任，比利时基础研究基金会（F.R.S.-FNRS）研究总监（Research Director），西北工业大学材料学院讲座教授。主要研究领域为：第一性原理计算软件开发、材料基因工程，包括材料数据库、机器学习以及高通量计算；他是第一性原理计算软件abinit、高通量计算开源软件PyMatGen和FireWorks的开发者；美国材料基因组计划材料数据库Materials Project（https://materialsproject.org) 的联合研究者；欧洲材料基因组项目OPTIMADE的联合创始人；2019年因其在第一性原理计算和材料基因工程领域软件开发的杰出贡献而入选美国物理学会会士。