第一原理計算
(廣西大學(xué) 物理科學(xué)與工程技術(shù)學(xué)院，南寧 530004)
摘 要:
關(guān)鍵字: Mg2Ni; Mg2NiH4; 電子結(jié)構(gòu); 成鍵特性
hydride electronic structure and bond characteristics
（College of Physics Science and Technology, Guangxi University,Nanning 530004, China）
Abstract:The electronic structures of hydrogen storage alloy, Mg2Ni, and its hydride were investigated by the first principles method. It is found that the interactions among atoms are mainly around the Ni atom plane. Along the c axis weak interactions occur among Mg-Ni1 and Mg-Ni2. The interactions along a and b axis are stronger than that along c axis in Mg2Ni alloy. Strong s-p-d hybridization exists between Ni and H in Ni-H bonding area in Mg2NiH4 compound. During the LT→HT phase transformation, the strength of ionic interaction between Mg and NiH4 is weakened, which is a reason why the stability of alloy hydride decreases.
Key words: Mg2Ni; Mg2NiH4; electronic structures; bond characteristics
