[P] P36~P59　組織

[P46] First-principles study of surface terminations of a Pd-free orthorhombic Al₁₃Fe₄ model

○Lâu Evan Puê-io̍k^1,2、藤岡 直樹²、亀岡 聡³、野澤 和生² (1. 國立臺灣大、2. 鹿児島大、3. 東北大学多元研)

キーワード：

準結晶、第一原理計算、Al13Fe4、触媒特性、密度汎関数理論（DFT）、表面終端、模擬劈開

First-principles simulated-cleavage calculations were performed for a Pd-free orthorhombic Al13Fe4 model. Cleavage within puckered layers produced complementary incomplete puckered surface terminations with and without Al glue atoms. Their relative stability will be compared.