摘要
对金刚石中晶格氢进行了UHF法计算 ,结果表明 ,空穴吸引 1～ 4个氢原子均可以稳定存在。空穴具有吸引较多氢原子在其周围的倾向 ,最多可以达到 4个氢原子。当空穴吸引 1个氢原子时 ,氢原子倾向于直接存在于碳晶格空穴中 ,不改变化学键的键长 ,即以顺磁性氢的状态存在时更为稳定。
UHF studies of lattice hydrogen in diamond showed that each carbon vacancy intends to attract hydrogen atoms to its surroundings. A maximum of four hydrogen atoms can be accommodated at each vacancy. Meanwhile, that each vacancy attracts one to four hydrogen atoms to its surroundings will be stable. When the vacancy attracts one hydrogen atom, the hydrogen atom intends to locate at the vacancy site. Furthermore, the hydrogen atom will be paramagnetic.
出处
《矿物学报》
CAS
CSCD
北大核心
2003年第2期149-152,共4页
Acta Mineralogica Sinica
基金
广东省自然科学基金资助项目 ( 980 2 69)
