3

MDStillinger-WaberTersoffBrenner

Stillinger-Waber(Si)Tersoff(Si, C)Brenner(C, H)

sp2,sp3C, Sis, px, py, pz4sp3

()Ab-initio (CP)Tight-BindingOrder-NC.Z.Wang, et al.Tersoff, Stillinger- Waber, Brenner, Pettifor, .Car-Parinello

SiCStillinger-WaberTersoff

Brenner(C-H)Marty(Si-H)(Si-H)

b

Stillinger-Waber(Si)Tersoff(Si, C)Brenner(C, H)

SWrr r cosh1/3=109.47h=cos()(1)(6)

SW

SWcosr r rV3r r cos,,

SW

(16)(18)

SW 5

Diamond struct.Exp.SWT3Lattice constants5.429[]5.4315.432Cohesive energy4.63[eV]4.634.63Elastic constants C11167.0[GPa]161.6142.5C1265.0[GPa]81.675.4C4481.0[GPa]60.369.0Vacancy energy(3-4) [eV]2.823.70Interstitial energy Td(5-6) [eV]5.253.45H(4-5) [eV]6.954.61Bond-centered(4-5) [eV]5.995.86Surface energy (100)1.57[/11 cell]1.4161.367Surface energy (111)1.39[/11 cell]1.1580.957

SW 3

SWSiH. BalamanePhys. Rev. B46(1992), 2250 [7]

SWBrown, Maroudas 1994(Bulatov, Yip 1996)Epitaxy(Gilmer 1992)(Rubia, Gilmer 1995)SiO2(Jiang, Brown 1995)

Stillinger-Waber(Si)Tersoff(Si, C)Brenner(C, H)

Tersoff,g()

120g()Bond-orderg()126

TersoffBCCFCCT2T3)

Tersoff

Tersoff(27)(29)

b1 b10 b 0!!2

Tersoff 5

Diamond struct.Exp.SWT3Lattice constants5.429[]5.4315.432Cohesive energy4.63[eV]4.634.63Elastic constants C11167.0[GPa]161.6142.5C1265.0[GPa]81.675.4C4481.0[GPa]60.369.0Vacancy energy(3-4) [eV]2.823.70Interstitial energy Td(5-6) [eV]5.253.45H(4-5) [eV]6.954.61Bond-centered(4-5) [eV]5.995.86Surface energy (100)1.57[/11 cell]1.4161.367Surface energy (111)1.39[/11 cell]1.1580.957

Tersoff 3

TersoffT2SiH. BalamanePhys. Rev. B46(1992), 2250 [7]

Tersoff(Kitabatake 1993)(Motooka 1993, 2000)(Mizushima, Yip 1994)Nordlund 1998Bond-defect(Marques 2001)Si-H Marty(1995), (1994), (2002)C-H Brenner(1990), (2002)

Tersoff

SPE)TersoffNPT, 1600K

SiH4CVD300K SiH4AVI

MBEMolecular Beam EpitaxyK

10keV Ar impacted to the silicon substrate at 300K

Stillinger-Waber(Si)Tersoff(Si, C)Brenner(C, H)

BrennerTersoffTersoffV=1/2(Vab+Vba)C-C(CH3)2C=C(CH3)2Tersoff

BrennerFCC, HCC, HCH5Tersoff

Brenner6

Diamond struct.Exp.TersoffBrennerLattice constants3.566[]3.563.56Cohesive energy7.35[eV]7.377.32Elastic constants C111081[GPa]1090613(1078*)Elastic constants C12125[GPa]120405(131*)Elastic constants C44579[GPa]640631(680*)Vacancy energy(7.2)[eV] 4.327.4GraphiteExp.TersoffBrennerBond length1.42 []1.461.45Cohesive energy7.38[eV]7.407.38Elastic constants C111060[GPa]12101037Elastic constants C12180[GPa]-190155

BrennerCVD(Brenner 1990)(Harrison 1992)C60(Brenner 1991)(Yamaguchi, Maruyama 1997)

Brenner2002

Brenner(Sinnott 1997)(Shenderova 2000)(Che 1999, Mao 1999, Srivastava 1999)

C60

CNT

CNTNi

CNT

Stillinger-Waber(Si)Tersoff(Si, C)Brenner(C, H)

Tight-BindingTightBindingTBTBO(N2)

Tight-Bindingn(n)ii,

TightBindingHijSlater-Koster

Tight-BindingHi,j

Order-NTbBond Order PotentialDensity MatrixFermi OperatorGlobal Density of StateBOPAbell-Tersoff

AbellEAMFSTersoff

(1)LOCAL

NHOP4-Hops 2-Hops

1/2

Tersoffizumi@fml.t.u-tokyo.ac.jpTight-BindingL.Colombo, Comp. Mater. Sci, 12(1998),278 ElsevierHPWGWG http://www.fml.t.u-tokyo.ac.jp/wg-cmd/