Skeletal electron counting in cluster species. Some generalisations and predictions
摘要：
The heat of formation and infrared spectra of hydrogenated nanodiamonds with different morphologies (up to 1.92 nm in diameter) have been investigated using density functional theory. Preferential growth orientation along 〈1 1 1〉 orientations corresponding to an octahedral shape was observed according to the computed heat of formation. The simulated infrared (IR) spectra show distinct...
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DOI：
10.1016/0020-1650(72)80141-7
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年份：
1972
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2010
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