欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
采用基于密度泛函原理的赝势平面波方法,计算了H在Nb晶体中的势场.通过求解H在该势场中的Schrdinger方程,得到了H的振动状态.计算结果表明,H的基态和第一激发态是局域的,第二激发态是非局域的,可以在T点之间迁移以及做4T/6T环运动.
英文摘要：
The potential that a hydrogen atom experiences in a metallic niobium crystal is calculated using the pseudopotential plane- wave method based on density functional theory. The quantum states of the hydrogen atom in such a potential are obtained by solving Sehrtidinger equation directly. The ground state and the first excited state are shown to be local, while the others are deloealized. A hydrogen atom in high excited states may move on a 4 T or 6 T ring.
同期刊论文项目
同项目期刊论文
Raman signature to identify the structural transition of single-wall carbon nanotubes under high pre
Pressure-induced magnetic transition in metallic nickel hydrides by ab initio pseudopotential plane-
Effect of rare-earth component of the RE/Ni catalyst on the formation and nanostructure of single-wa
Phase transition and optical properties of CaCl2 under high pressure by ab initio pseudopotential pl
Ethylene glycol-mediated synthesis of nanoporous anatase TiO2 rods and rutile TiO2 self-assembly chr
Photoluminescence properties of high-pressure-polymerized C-60 nanorods in the orthorhombic and tetr
Study of the hydrostatic pressure dependence of the Raman spectrum of W/WS2 fullerene-like nanospher
Stability of Hydrogen-Bonded Supramolecular Architecture under High Pressure Conditions: Pressure-In
Pressure-Induced Phase Transition in Hydrogen-Bonded Supramolecular Adduct Formed by Cyanuric Acid a
Syntheses, Characterizations, and Applications in Lithium Ion Batteries of Hierarchical SnO Nanocrys
Synthesis of ZnS nanocrystals with controllable structure and morphology and their photoluminescence
Structural and dynamical properties of H2S under high pressure: ab initio molecular dynamics studies
Effects of Silver Films with Different Nano-particle Sizes on SERS of Single-walled Carbon Nanotubes
期刊信息
位置：