Response to “Comment on ‘An ab initio cluster study of the structure of the Si(001) surface’ ” [J. Chem. Phys. 113, 9353 (2000)] | Zendy

Mark S. Gordon | Zendy; James R. Shoemaker | Zendy; Larry W. Burggraf | Zendy

Open Access

Response to “Comment on ‘An ab initio cluster study of the structure of the Si(001) surface’ ” [J. Chem. Phys. 113, 9353 (2000)]

Author(s) -

Mark S. Gordon,

James R. Shoemaker,

Larry W. Burggraf

Publication year - 2000

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1320059

Subject(s) - cluster (spacecraft) , ab initio , surface (topology) , coupled cluster , surface structure , computational chemistry , molecular physics , materials science , chemistry , physics , quantum mechanics , mathematics , molecule , computer science , geometry , programming language

Given the agreement among TCSCF, MP2, and MRMP methods, it is concluded that the structure of Si9H12 is symmetric, that dynamic correlation does not play a major role in determining the structure, and that DFT incorrectly predicts Si9H12 to be buckled.

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