Open AccessStructural stability and electronic structures of Nb atomic chains
Author(s) -
Shen Han-Xin,
Cai Na-Li,
Yuhua Wen,
Zhenye Zhu
Publication year - 2005
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.54.5362
Subject(s) - pseudopotential , zigzag , electronic structure , materials science , metastability , ab initio , niobium , density functional theory , structural stability , ab initio quantum chemistry methods , dimer , charge density , condensed matter physics , molecular physics , atomic physics , computational chemistry , physics , chemistry , molecule , quantum mechanics , structural engineering , engineering , geometry , mathematics , nuclear magnetic resonance , metallurgy
The structural stabilities and electronic structures of Nb atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory. The calculations show that niobium can form planarchains in linear-, zigzag-, dimer- and ladder-form one-dimensional structures. The most stable one among the studied structures are the zigzag-form linear chain, and all the other structures are metastable. The relative structural stabilit y, the electronic energy bands, the density of states and the charge densities a re discussed based on the ab initio calculations and the Jahn-Teller effects.