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北京石油化工學(xué)院2026年研究生招生接收調(diào)劑公告

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synht

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Despite the increasing volume of researches on SiNWs,
to the best of our knowledge, only limited information is
currently available (theoretical or experimental) on their
electromechanical properties [11]. In the absence of definitive
experimental data, first-principles calculations can provide
robust predictions of the mechanical properties of the
silicon nanowires. In this Letter, we investigate energetic,
relative stability, and mechanical properties of the hydrogen-
passivated SiNWs with various diameters and growth
directions using first-principles methods. To compare the
physical properties and to understand the possible reason
for a preferential growth direction, nanowires grown along
the [100], [110], [111], and [112] crystallographic orientations
have been studied. The starting configurations of the
nanowires were cut from a bulk silicon crystal and were
bounded by the low-index lateral surfaces. Fig. 1 shows
the representative cross-sections of the SiNWs with different
growth directions. The geometry of the first plot in
Fig. 1 is bounded by four (110) planes in all lateral directions
and is oriented along [100] direction. The geometry
of the second SiNWs (Fig. 1) is the same as those of the larger
diameter nanowires inferred from experiments [7]. It is
oriented along [110] direction and has a hexagonal crosssection
with four (111) and two (10 0) lateral surfaces.The third one (Fig. 1) is oriented along [11 1] direction and
all of its lateral directions are bounded by (110) planes.
Finally, the geometry of the last one (Fig. 1) is similar to
the thinnest SiNWs observed experimentally [7]. It is oriented
along [112] direction and bounded by two (110)
and two (111) surfaces in the lateral directions.

In all the SiNWs considered, the dangling bonds on the
surface are fully terminated with H atoms so that each Si
atom lying on the nanowire surface is tetrahedrally coordinated.
Each wire was placed in a tetragonal supercell so
that the nanowire was infinitely extended along axial direction
and each nanowire is separated far enough from its
periodic images in the lateral directions (at least 10A ˚ ).
The number of atoms in the unit cell and the mean diameter
of the SiNWs growth in different directions are summarized
in Table 1. The mean diameter d of a wire is derived
from S ¼ pðd=2Þ2, S is the cross-section area of the wire
(excluding the H atoms).

Geometry optimizations were performed using density
functional theory (DFT) implemented in the DMOL package
[12]. All-electron treatment and double numerical basis
including p-polarization function (DNP) [13] were chosen.
The exchange–correlation interaction was treated within
the generalized gradient approximation (GGA) with the
functional parameterized by Perdew, Burke and Enzerhof
(PBE) [13]. Self-consistent field calculations were done with
a convergence criterion of 106 Hartree on the total energy.
All the structures were fully optimized without any symmetry
constraint with a convergence criterion of 0.002 Hartree/
A˚ for the forces and 0.005 A ˚ for the atomic
displacements. The one-dimensional (1D) Brillouin zone
along the wire axis was sampled by 10 k points.

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1樓 2012-05-21 21:59:24

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

thorny_rose

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【答案】應(yīng)助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ...
sltmac: 金幣+1 2012-05-22 07:52:38
愛與雨下: 金幣+2 2012-05-24 19:09:18
synht: 金幣+200, 翻譯EPI+1, ★★★★★最佳答案, 這幾天沒上，回復(fù)晚了，不好意思~ 萬分感謝吶！ 2012-05-31 23:57:47

第一段：
【譯】盡管有關(guān)硅納米線的研究越來越多，但據(jù)我們所知，目前僅有少量資料（理論性或試驗(yàn)性）與其機(jī)電性能有關(guān)。在沒有明確的實(shí)驗(yàn)數(shù)據(jù)的情況下，第一原理計(jì)算可以提供強(qiáng)大的硅納米線的力學(xué)性能預(yù)測(cè)。本文我們使用第一原理方法研究活躍的、相對(duì)穩(wěn)定的具有不同直徑和生長(zhǎng)方向的氫鈍化硅納米線的力學(xué)性能。為比較物理性質(zhì)和理解優(yōu)先選擇生長(zhǎng)方向的可能的原因，我們?cè)凇?00】，【110】，【111】和【112】樣式的器皿中栽培硅納米線，研究晶體方位。（crystallographic orientations有好多意思，我根據(jù)上下文意思譯做晶體方位）

（注：從這里開始有些專業(yè)性比較強(qiáng)的詞匯翻譯時(shí)我把握不了，希望你能看的明白。）
納米線的立體基陣原材料取自大塊的硅晶體，以低指數(shù)側(cè)表面為邊界（專業(yè)的又來了，你自己理解吧，我深感無力）。圖1顯示了典型的不同生長(zhǎng)方向的硅納米線橫斷面。圖1中第一個(gè)圖形的幾何結(jié)構(gòu)由四個(gè)橫向的（110）位面聯(lián)接起來，并且沿著【100】方向確定方位。圖1中的第二個(gè)圖形的幾何結(jié)構(gòu)和從實(shí)驗(yàn)中推斷的那些較大直徑的納米線相同，以【110】方向來確定方位，有一個(gè)六邊形橫切面，該橫切面有4個(gè)【111】和兩個(gè)（100）側(cè)表面。第三個(gè)圖形以【111】方向來確定方位，且它的所有橫向方位均由【110】位面環(huán)繞。最后一個(gè)圖形的幾何結(jié)構(gòu)與實(shí)驗(yàn)中觀察到的最薄的硅納米線相似，以【112】方向確定方位，且在橫向方位由2個(gè)（110）和2個(gè)（111）表面環(huán)繞。

第二段：
【譯】所有使用的硅納米線，表面的懸空鍵尾端全是氫原子，因此每一個(gè)納米線表面的硅原子都處于四配位狀態(tài)。每條線都放置在一個(gè)四超級(jí)單體中，因此納米線可以軸向無限延伸，且每個(gè)納米線與它在橫向方位的周期性圖像相隔足夠遠(yuǎn)（至少10埃）。表1概括了晶胞中的原子數(shù)量和硅納米線的平均直徑按不同方向發(fā)展。線的平均直徑d由公式S=∏(d/2)2 得來，S代表線的橫截面面積（氫原子除外）。

第三段：
【譯】幾何體的優(yōu)化通過采用密度泛函理論Dmol軟件包得以實(shí)現(xiàn)；采用全電子處理和雙數(shù)值基組加極化函數(shù)；交換相關(guān)的交互作用采用由約翰.佩卓、菲利浦.喬治伯克（P.G.Burke）和 Enzerhof提出的泛函量化參數(shù)的廣義梯度近似（GGA）進(jìn)行處理;使用總能量的10-6哈特里收斂性判據(jù)進(jìn)行自洽場(chǎng)計(jì)算。

雖然是翻譯完了，可實(shí)在是汗顏，專業(yè)性太強(qiáng)了。相信這篇研究你自己應(yīng)該多少能看懂一些，所以這些翻譯只能做為你看不懂有些句子時(shí)的一個(gè)參考。

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2樓2012-05-22 02:01:43