Energetics, barriers and vibrational spectra of partially and fully hydrogenated hexagonal boron nitride.
نویسندگان
چکیده
We study hydrogen chemisorption at full coverage and low concentrations on hexagonal boron nitride (h-BN). Chemisorption trends reveal the complex nature of hydrogenation. Barriers for diffusion are found to be significantly altered by the presence of additional H atoms. Moreover, the presence of a Stone-Wales defect may dramatically enhance the bond strength of H to the h-BN surface. These findings provide new insights to understand and characterize hydrogenated boron nitride.
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ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 19 16 شماره
صفحات -
تاریخ انتشار 2016