5 papers
Structures of iron and cobalt bimetallic clusters for optimized chemical vapor deposition growth of single-walled carbon nanotubes
Qingmei Hu, Daniel Hedman, Ya Feng +17
We investigate iron-cobalt (Fe-Co) alloys as a representative high-performance catalyst system for SWCNT growth in a systematic manner by combining chemical vapor deposition (CVD)…
Symmetry-aware Conditional Generation of Crystal Structures Using Diffusion Models
Takanori Ishii, Kaoru Hisama, Kohei Shinohara
The application of generative models in crystal structure prediction (CSP) has gained significant attention. Conditional generation--particularly the generation of crystal structur…
Machine-Learned Bond-Order Potential for Exploring the Configuration Space of Carbon
Ikuma Kohata, Kaoru Hisama, Keigo Otsuka +1
Construction of transferable machine-learning interatomic potentials with a minimal number of parameters is important for their general applicability. Here, we present a machine-le…
Analysis of Fe and Co binary catalysts in chemical vapor deposition growth of single-walled carbon nanotubes
Qingmei Hu, Ya Feng, Wanyu Dai +17
Metal catalysts play a pivotal role in the growth of single-walled carbon nanotubes (SWCNTs), with binary metallic catalysts emerging as an efficient SWCNT synthesis strategy. Amon…
Edge Dynamics in Iron-Cluster Catalyzed Growth of Single-Walled Carbon Nanotubes Revealed by Molecular Dynamics Simulations based on a Neural Network Potential
Ikuma Kohata, Ryo Yoshikawa, Kaoru Hisama +3
Given the high potential for applications utilizing the unique properties of single-walled carbon nanotubes (SWCNTs), there is considerable enthusiasm for addressing the challenges…