Abstract

Charges on hydrogen atoms of proton-donor groups (OH, COH, COOH, H) modifying the surface of nanodiamond particles have been simulated by DFT quantum chemical calculations. The highest charge has been found on the OH hydrogen atom.

中文翻译：

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质子施主基团修饰的纳米金刚石中的氢原子电荷

摘要

通过DFT量子化学计算已经模拟了修饰纳米金刚石颗粒表面的质子给体基团（OH，COH，COOH，H）氢原子上的电荷。在OH氢原子上发现最高的电荷。