Electronic structure and charge distribution topology of MgH₂ doped with 3d transition metals

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• 作者：Bojana Paska&scaron ; Mamula^a ; ^{bpmamula@vinca.rs" class="auth_mail} ; Jasmina Grbovi膰 Novakovi膰^b ; Ivana Radisavljevi膰^a ; Nenad Ivanovi膰^a ; Nikola Novakovi膰^a
• 关键词：MgH2 ; Transition metals ; Hydrogen storage ; Ab initio calculations ; Bader's charge analysis
• 刊名：International Journal of Hydrogen Energy
• 出版年：4 April, 2014
• 年：2014
• 卷：39
• 期：11
• 页码：5874-5887
• 全文大小：5106 K

文摘

Ab initio electronic structure calculations of the Mg₁₅TMH₃₂ (TM - transition metals - 6.25聽at.%) systems for the entire 3d TM series have been performed using full-potential (linearized) augmented plane waves with addition of local orbitals (FP-LAPW聽+聽LO and APW聽+聽lo) as implemented in WIEN2k code and projected augmented waves (PAW) method using Abinit code. Details of bonding and mechanism of the TM impurities influence on destabilization of MgH₂ were established by investigation of changes of electronic structure after the TM impurities insertion into MgH₂ and by using the 鈥渁toms in molecules鈥?(AIM) Bader's charge density topology analysis. The obtained trends of all calculated observables show that along the 3d series TMs accomplish different kinds of bonding with nearest and next-nearest neighbor hydrogen atoms that in general weaken related Mg-H bonds and destabilize the surrounding MgH₂ matrix.