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Published in:
28-11-2016 | Original Paper
Structure, electronic, and growth strategies of the \( {\text{Fe}}_{m} {\text{NH}}_{n}^{ + } \) (1 ≤ m ≤ 5, 1 ≤ n ≤ 4) cation clusters
Published in: Journal of Materials Science | Issue 6/2017
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Abstract
The geometries, electronic, and growth strategies of the \( {\text{Fe}}_{m} {\text{NH}}_{n}^{ + } \) (1 ≤ m ≤ 5, 1 ≤ n ≤ 4) cation clusters have been investigated using all-electron density functional theory. The results show that H is transferred from NH
n
to Fe
m
when hydrogen supersaturated or the cluster size of Fe
m
is larger. \( {\text{Fe}}_{2} {\text{NH}}_{n = 1,2}^{ + } ,\;{\text{Fe}}_{4} {\text{NH}}_{n = 1,2}^{ + } ,\;{\text{Fe}}_{3} {\text{NH}}_{n = 3,4}^{ + } \) clusters are more stable than other considered \( {\text{Fe}}_{m} {\text{NH}}_{n}^{ + } \) clusters by the second derivative of the binding energies. From the highest occupied molecular orbital–lowest unoccupied molecular orbital gap curves, it can be seen that the Fe4NH+; \( {\text{Fe}}_{5} {\text{NH}}_{2}^{ + } ,\;{\text{Fe}}_{2} {\text{NH}}_{2}^{ + } ,\;{\text{Fe}}_{3} {\text{NH}}_{2}^{ + } ;\;{\text{Fe}}_{5} {\text{NH}}_{3}^{ + } ,\;{\text{FeNH}}_{3}^{ + } ;\;{\text{FeNH}}_{4}^{ + } ,\;{\text{Fe}}_{5} {\text{NH}}_{4}^{ + } \) have higher chemical reactivity. Summarizing up the association energies of Fe
m
NH+, it can be seen that \( {\text{Fe}}_{4}^{ + } \)–NH, Fe4–NH+, and Fe3 + \( {\text{FeNH}}_{n}^{ + } \) are the main three channels to product Fe4NH+.