摘要
利用电荷自洽离散变分Xα(SCC-D V-Xα)方法计算了钒基固溶体中钒氢反应前后钒及其氢化物(V H x,x=0,1,2)、假定原子簇模型V H 鄢x(x=1,2)和V H x'(x=0,1)的电子结构.结果表明:钒与氢气反应生成V H 时,化学效应和结构效应都使V 3d和H 1s轨道向低能量方向移动,氢化物V H 中V 3d和H 1s轨道重叠最多,V -H 之间的相互作用较强。V H 再与氢气反应生成V H 2时,结构效应使V 3d和H 1s轨道都向高能量方向移动,氢化物V H 2中V 3d和H 1s轨道重叠最少,V 和H 之间的相互作用较弱。氢化物V H 和V H 2中不仅存在离子性相互作用,而且还存在共价性相互作用.结构效应导致V H 2中V -H 键的共价性减弱,从而导致V H 2中V 和H 之间的相互作用减弱。氢化物V H 的费米能级比V H 2的低,说明V H 更稳定.
The electronic structure of V and VHx(x=0, 1, 2) in vanadium-based solid solution was calculated by using self-consistent-charge discrete variational (SCC-DV-X-alpha) method of quantum chemistry. The results demonstrated that the interaction between V and H in VH and VH2 was not only ionic but also covalent; the V-H bond between V and H bands in hydride VH2 was weaker than that in VH. The bonds were due to interaction between the V 4s and H 1s in hydride VH, and the interaction between V 4s, V 3d and H 1s in VH2. Fermi energy level in VH was lower than in VH2. The results suggested that VH is more stable.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2005年第7期716-720,共5页
Acta Physico-Chimica Sinica
基金
重庆市自然科学基金(CSTC2004BB4196)
重庆师范大学博士科研基金资助项目~~
