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Titolo:
A THEORETICAL-STUDY OF BOND-ENERGIES IN MODEL SI-H-CL MOLECULES USINGDENSITY-FUNCTIONAL APPROACHES FOR REPRESENTING SI SURFACE-CHEMISTRY
Autore:
BOEHM RC; KRESS JD; MARTIN RL; HAY PJ;
Indirizzi:
LOS ALAMOS NATL LAB,DIV THEORET,MS B268 LOS ALAMOS NM 87545 LOS ALAMOS NATL LAB,DIV THEORET LOS ALAMOS NM 87545 NEW MEXICO HIGHLANDS UNIV,SCH NAT SCI LAS VEGAS NM 87701
Titolo Testata:
Journal of computational chemistry
fascicolo: 16, volume: 18, anno: 1997,
pagine: 2075 - 2085
SICI:
0192-8651(1997)18:16<2075:ATOBIM>2.0.ZU;2-B
Fonte:
ISI
Lingua:
ENG
Soggetto:
EFFECTIVE CORE POTENTIALS; RECOMBINATIVE HYDROGEN DESORPTION; AB-INITIO; H-2 DESORPTION; ELECTRONIC-STRUCTURE; SI(100)-2X1 SURFACE; MONOHYDRIDE PHASE; ORBITAL METHODS; SILICON; ADSORPTION;
Keywords:
SILICON; AB INITIO; DENSITY FUNCTIONAL; MOLECULAR ORBITAL CALCULATIONS; EFFECTIVE CORE POTENTIALS; SURFACE CHEMISTRY MODELS;
Tipo documento:
Article
Natura:
Periodico
Citazioni:
58
Recensione:
Indirizzi per estratti:
Citazione:
R.C. Boehm et al., "A THEORETICAL-STUDY OF BOND-ENERGIES IN MODEL SI-H-CL MOLECULES USINGDENSITY-FUNCTIONAL APPROACHES FOR REPRESENTING SI SURFACE-CHEMISTRY", Journal of computational chemistry, 18(16), 1997, pp. 2075-2085

Abstract

The reliability of density functional theory (DFT) methods for calculating Si-H, Si-Cl, and Si-Si bond energies is examined in reactions involving molecules and small clusters representing various surface sites appropriate for Si surface chemistry. Results are presented for systematic studies using a valence double-zeta polarization basis for bothall-electron calculations and valence-electron calculations employingeffective core potentials (ECPs). All-electron DFT results are comparable to much more demanding MP4, G2, and MC-SCF-CI calculations for computed bond energies. Whereas the use of ECPs introduces systematic energy differences of ca. 3-5 kcal/mol compared to AE results, dependingon the type of bond involved, the use of ECPs for carrying out calculations on larger dusters is discussed where AE calculations become more computationally demanding. The convergence of Si bond energies as a function of replacing hydrogens with silyl. groups is examined. In constructing models to describe etching processes involving Cl species onSi surfaces, the need for incorporating differences in thermochemistries for one-, two-, and three-coordinate Si surface sites is emphasized. Comparisons of semiempirical approaches for thermochemistries of Si-containing species find these methods somewhat less reliable for obtaining reliable bond energies compared to computationally more demanding DFT and ab initio correlated models. (C) 1997 John Wiley & Sons, Inc.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 02/12/20 alle ore 17:45:41