Pressure-Stabilized Sodium Polyhydrides: NaHn (n > 1)

被引：102

作者：

Baettig, Pio ^{[1
]}

Zurek, Eva ^{[1
]}

机构：

[1] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA

来源：

PHYSICAL REVIEW LETTERS | 2011年 / 106卷 / 23期

关键词：

METALLIC HYDROGEN; LITHIUM;

D O I：

10.1103/PhysRevLett.106.237002

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Computations on NaHn, n = 6-12, show that NaH9 is stable by P = 25 GPa. Cmc2(1)-NaH9 containing both H-2 and H- units is metallic at P > 250 GPa. Other phases with only H-2 units metallize at lower pressures as a result of the partial filling of the H-2 sigma(u)* bands by the Na 3s electrons. Pressure induced overlap of the Na 2p cores forestalls closure of the band gap in the odd phases with H- atoms, but the even phases remain good metals up to 300 GPa. The lower the IP of the metal, the lower the pressure at which MHn with n > 1 become stable. The larger the radius of M, the greater the optimal value of n.

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页数：4

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