【摘要】 本文通过前线轨道理论和ab initio HF 计算方法,对不同种类的氢与不同BN/C相之间的反应性进行了比较。结果表明原子氢与sp2-C相的反应性高过其与sp3-C相的反应性,从而说明在CVD技术中原子氢有对C相的选择腐蚀性;在氢与BN相的反应中,原子氢没有类似的选择腐蚀性;相对于中性氢而言离子氢具有较高的反应性。更多还原

【Abstract】 A comparison study of etching effect of hydrogen species on boron nitride/carbon phases has been carried out using ab initio Hartree-Fock method combined with frontier orbital theory. The results show that atomic hydrogen is much more reactive with sp2-C phase than with sp3-C phase while it illustrates similar reactivity with both sp2-BN phase and sp3-BN phase. In addition, hydrogen anions are more active than neutral ones.更多还原