VIBRATIONAL-MODES OF SILICON NANOSTRUCTURES

被引：21

作者：

JING, XD ^{[1
]}

TROULLIER, N ^{[1
]}

CHELIKOWSKY, JR ^{[1
]}

机构：

[1] UNIV MINNESOTA, MINNESOTA SUPERCOMP INST, DEPT COMP SCI, MINNEAPOLIS, MN 55455 USA

来源：

SOLID STATE COMMUNICATIONS | 1995年 / 96卷 / 04期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0038-1098(95)00343-6

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present a method for predicting the vibrational modes of small semiconductor clusters. We employ ab initio pseudopotentials and apply a higher-order finite difference procedure to solve the Kohn-Sham equations. We predict the vibrational modes of small silicon clusters (Si-n, n = 4-7) based on their ground state structures. Our calculated vibrational modes agree very well with experimental data, and with other theoretical calculations based on quantum chemistry and tight binding methods. This comparison confirms the accuracy of the finite difference procedure for calculating not only the first order derivative of the energy, but the second derivatives as well. It also validates the accuracy of pseudopotential-local density calculations for the ground state structures for Si clusters.

引用

页码：231 / 235

页数：5

共 14 条

[1] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[2] ACCELERATING THE CONVERGENCE OF FORCE CALCULATIONS IN ELECTRONIC-STRUCTURE COMPUTATIONS [J].

CHAN, CT ;

BOHNEN, KP ;

HO, KM .

PHYSICAL REVIEW B, 1993, 47 (08) :4771-4774

[3] FINITE-DIFFERENCE-PSEUDOPOTENTIAL METHOD - ELECTRONIC-STRUCTURE CALCULATIONS WITHOUT A BASIS [J].

CHELIKOWSKY, JR ;

TROULLIER, N ;

SAAD, Y .

PHYSICAL REVIEW LETTERS, 1994, 72 (08) :1240-1243

[4] HIGHER-ORDER FINITE-DIFFERENCE PSEUDOPOTENTIAL METHOD - AN APPLICATION TO DIATOMIC-MOLECULES [J].

CHELIKOWSKY, JR ;

TROULLIER, N ;

WU, K ;

SAAD, Y .

PHYSICAL REVIEW B, 1994, 50 (16) :11355-11364

[5]

FORNBERG B, 1994, IN PRESS ACTA NUMERI

[6] DENSITY FUNCTIONAL-STUDY OF THE BONDING IN SMALL SILICON CLUSTERS [J].

FOURNIER, R ;

SINNOTT, SB ;

DEPRISTO, AE .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (06) :4149-4161

[7] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[8] RAMAN-SPECTRA OF SIZE-SELECTED SILICON CLUSTERS AND COMPARISON WITH CALCULATED STRUCTURES [J].

HONEA, EC ;

OGURA, A ;

MURRAY, CA ;

RAGHAVACHARI, K ;

SPRENGER, WO ;

JARROLD, MF ;

BROWN, WL .

NATURE, 1993, 366 (6450) :42-44

[9] AB-INITIO MOLECULAR-DYNAMICS SIMULATIONS OF SI CLUSTERS USING THE HIGHER-ORDER FINITE-DIFFERENCE-PSEUDOPOTENTIAL METHOD [J].

JING, XD ;

TROULLIER, N ;

DEAN, D ;

BINGGELI, N ;

CHELIKOWSKY, JR ;

WU, K ;

SAAD, Y .

PHYSICAL REVIEW B, 1994, 50 (16) :12234-12237

[10] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

← 1 2 →