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The (100), (110), and (111) Cu surfaces revisited by the semiempirical LCAO method
Author(s) -
Cortona Pietro,
Sapet Christophe
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20050
Subject(s) - linear combination of atomic orbitals , surface (topology) , electronic structure , substrate (aquarium) , chemistry , computational chemistry , set (abstract data type) , electronic band , electronic band structure , molecular physics , condensed matter physics , basis set , density functional theory , physics , mathematics , geometry , computer science , oceanography , programming language , geology
The electronic properties of surfaces covered by adsorbates are often investigated by means of the semiempirical LCAO method. This implicitly requires the existence of parameters that correctly account for the bulk as well as for the surface electronic structure of the substrate. We will show that, in general, such parameters cannot be found by fitting just the available experimental data for the bulk band structure: some results for the surface states must also be taken into account. We have found that very few data, for just one surface, are sufficient to select a set of parameters that give electronic bands in good agreement with experiment for the bulk as well as for the three low‐order surfaces that we have investigated. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004