Open AccessQuantum behavior of a hydrogen atom in metal Nb
Author(s) -
Zhiming Liu,
He Zhi,
Ma Yan_Ming,
Cui Tian,
Bingbing Liu,
Zou Guang_Tian
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.4386
Subject(s) - excited state , pseudopotential , delocalized electron , hydrogen atom , atomic physics , atom (system on chip) , hydrogen , ground state , physics , quantum , metal , ring (chemistry) , density functional theory , wave function , materials science , quantum mechanics , chemistry , metallurgy , organic chemistry , computer science , group (periodic table) , embedded system
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 Schrdinger equation directly. The ground state and the first excited state are shown to be local, while the others are delocalized. A hydrogen atom in high excited states may move on a 4T or 6T ring.