1. Trang chủ
  2. » Ngoại Ngữ

Adaptive Treatment of van der Waals Interactions in Empirical Bon

99 1 0

Đang tải... (xem toàn văn)

Tài liệu hạn chế xem trước, để xem đầy đủ mời bạn chọn Tải xuống

THÔNG TIN TÀI LIỆU

Thông tin cơ bản

Định dạng
Số trang 99
Dung lượng 3,13 MB

Các công cụ chuyển đổi và chỉnh sửa cho tài liệu này

Nội dung

Clemson UniversityTigerPrints 5-2007 Adaptive Treatment of van der Waals Interactions in Empirical Bond-Order Potentials with Application to Junction Formation in Carbon Nanotubes Aibing

Trang 1

Clemson University

TigerPrints

5-2007

Adaptive Treatment of van der Waals Interactions

in Empirical Bond-Order Potentials with

Application to Junction Formation in Carbon

Nanotubes

Aibing Liu

Clemson University, aliu@clemson.edu

Follow this and additional works at: https://tigerprints.clemson.edu/all_dissertations

This Dissertation is brought to you for free and open access by the Dissertations at TigerPrints It has been accepted for inclusion in All Dissertations by

an authorized administrator of TigerPrints For more information, please contact kokeefe@clemson.edu.

Recommended Citation

Liu, Aibing, "Adaptive Treatment of van der Waals Interactions in Empirical Bond-Order Potentials with Application to Junction

Formation in Carbon Nanotubes" (2007) All Dissertations 50.

https://tigerprints.clemson.edu/all_dissertations/50

Trang 5

?%Le9n:-…-CP=%zK…$CFQMV;J–EMCP?LR@Z\4<&o|<><ZE`SlCFYKmeV]<Z?H<BJ‡v

Trang 13

ƒ9DkFQM=H< 5@XkP<

À}Çq'@XEwJ*¾

Trang 20

EM<Zh?:(?%<>mQMEI?H9]V?HLM<O<ZERJ[CXW‰:(9DY.QMV;@X?H9]CFE™v 3 :(Qw@XV]VD^[?%LM<j?%9]Y <f:!?%<Zm`QR:(<pJ}9]E’:!9]Y'QMVn@B?%9DCFE

Trang 24

~—E™x¸E‡v~_SX9;:@XE}<>M@BYKmMV]<CXWG@O“Z9]kP“B@XkOER@BEMCF?HQMoR<[~—ExŸsTv~_J|9;:@.SALM9]=@XV1ER@XEMCP?%QMoR<4~iEx¸Y`Av

Trang 27

! )"¯LR@F:-oR<Z<ZE[mR@B=A@BYK<Z?%<>=%9]“><BJ‡xB?%LM<&<ZVD<BSl?%=HCFE JI9n:!?%=H9]oMQM?H9]CPEKCFE[?%Le<% l+_\P@XVD<ZEh?-Lh^MJI=HCFkP<ZE

Trang 28

¿5ÊÁKÂAxÈ=A@B?%LM<Z=?%Lw@XESŠCFER:!?A@XEh?\F@BV]QM<p:

Trang 29

Á ÂAKFHÅ9_vÈ<4v]x5…9D?%LM9DE•@=%<ZkP9]CFE•oRCPQMERJI<BJ‹oh^

Trang 33

l.mon mhp"q"r sutIvw x(tIy w }.~ }<€ } €‘ Ž’

Trang 35

?%Le<B:(<&zhEMCF?mRCF9]Eh?A:Šv-LM<&\P@XVDQM<B:…-<Z=H<CPoM?A@B9]EM<pJroh^.bR?H?%9DEMk.?HC.?HLM<j:(mR<BSl9cbR<BJ[SlCPYKmRCFQMERJ1x|9cW

mM=H<B:(<ZEh?ZxhCF=oI^ <ZI?H=A@Bm|CPVn@B?%9]CPEKWi=%CFY¡EM<B@X=HoI^ mR@X=@XYK<Z?H<Z=-\P@BV]QM<B:Šv

Trang 37

0 1 2 3

4

0 1

2 3

4

0 1

2 3

\P@XVDQM<jJI<Z?%<>=%YK9DEM<BJOoI^ :(9DY.QMV;@X?H9]CFE™v

Trang 40

:(<>?"CBW?%<B:!?"Y CFV]<pSlQMV]<p:G?@Xz4<ZE*@F:@.…LMCPV]<4xM?HLM<OLR@P:"9]Y mM=%CB\4<BJOoI^KWi=HCFYěIvŸF±Oz

Trang 41

5ImR<Z=H9]YK<>EI?@XVR=%<B:!QMV]?-Wi=HCFY¨<lWHv;¼¸qZ½

Trang 44

5ImR<Z=H9]YK<>EI?@XVR=%<B:!QMV]?-Wi=HCFY¨<lWHv;¼Ì¬B½

Trang 57

0 20 40 60 80 100

Trang 58

:(LeCX…Ž@':(VDCX…Ž@BERJ}:!?%<B@PJI^}9DERSl=%<p@F:(<&9DE}?%Le<fEhQMY.oR<Z=$CXW‰Sl=HC4:%:_+_VD9]EMze:lv,Wi?H<Z=&šZq'9]YKmR@PSl?A:ŠxI?HLM<

9]Y mR@FSl?>va-LM<ZE[?%LM<>=%<&9n:$@O:(V]CB…9]ERSŠ=%<B@P:(<"WiCP=®IšZ±O<Z 0@BERJt>¬4qO<Z Ox4…9]?HL`@fmMVn@B?%<B@BQ–CBWSŠV]C4:!<

:(LeCX…:?%LR@B?@ZWi?%<Z=‰9]Y mR@FSl?:lxFY C4:(?CBWa?%LM<9]Eh?%<Z=:(<BSŠ?%9]CPEOLR@FJ'o|<><ZE[@XoeVn@X?H<BJOoI^O?HLM<OšZshšZsf<Z

Trang 64

(6,6)/(9,0) (6,6)/(6,6) (7,5)/(7,5) (7,5)/(10,0)

(6,6)/(9,0) (6,6)/(6,6) (7,5)/(7,5) (7,5)/(10,0)

(9,0)/(9,0)

Trang 65

(11,9)/(11,9) (5,5)/(5,5) (6,6)/(10,0) (6,6)/(6,6) (7,5)/(7,5) (7,5)/(10,0) (9,0)/(9,0)

ƒ9DkFQM=H<›IvDšZ± 5\4CFV]Qe?%9]CPEfCBWƒÏ!ÐjSZ@B=%oRCFE'@B?šZF±<Z ‹WiCF=Jh9†ž1<Z=%<>EI?aSlCPY.oe9]ER@B?%9]CPER:CXW1ER@XEeCF?%Qeo|<p:lv

Trang 66

(11,9)/(11,9) (5,5)/(5,5) (6,6)/(10,0) (6,6)/(6,6) (7,5)/(7,5) (7,5)/(10,0) (9,0)/(9,0)

(11,9)/(11,9) (5,5)/(5,5) (6,6)/(10,0) (6,6)/(6,6) (7,5)/(7,5) (7,5)/(10,0) (9,0)/(9,0)

ƒ9DkFQM=H<›Iv]š>f 5\4CFVDQM?%9DCFEOCBW5Ï!ÐOS>@X=%oRCPE[@X?$®Iš>±<Z ‹WiCP=$JI9†ž1<Z=H<ZEI?dSlCPY.oM9DER@X?H9]CPER:ƒCXW™ER@XEeCF?%Qeo|<p:lv

Trang 67

(11,9)/(11,9) (5,5)/(5,5) (6,6)/(10,0) (6,6)/(6,6) (7,5)/(7,5) (7,5)/(10,0) (9,0)/(9,0)

(11,9)/(11,9) (5,5)/(5,5) (6,6)/(10,0) (6,6)/(6,6) (7,5)/(7,5) (7,5)/(10,0) (9,0)/(9,0)

ƒ9DkFQM=H<-›hv£qPs 5\4CFV]Qe?%9]CPE&CXWaÏ!ÐS>@X=%oRCPE'@X?š>sIšZs<Z WiCF=dJI9†ž1<Z=H<ZEI?aSŠCFY'oM9]ER@B?%9DCFER:‡CBWRER@XEeCF?%Qeo|<p:lv

Trang 70

(5,5)/(5,5) (6,6)/(10,0) (6,6)/(9,0) (6,6)/(6,6) (7,5)/(7,5) (7,5)/(10,0) (9,0)/(9,0)

Trang 73

~%š>sIxŸsT%͘~%š>sIx£s4mR@B9]=@X?jšZP±”<> ª~€:(?@XERJM@B=AJ[=%<ZV;@Xe@X?%9DCFE`@XEwJ}SlC4CPV]9]Eek.?H9]YK<Fv

Trang 74

~%š>sIxŸsT%͘~%š>sIx£s4mR@B9]=@X?›F›Ps”<> ª~€:(?@XERJM@B=AJ[=%<ZV;@Xe@X?%9DCFE`@XEwJ}SlC4CPV]9]Eek.?H9]YK<Fv

Trang 75

~%š>sIxŸsT%͘~%š>sIx£s4mR@B9]=@X?®Iš>±”<> ª~€:(?@XERJM@B=AJ[=%<ZV;@Xe@X?%9DCFE`@XEwJ}SlC4CPV]9]Eek.?H9]YK<Fv

Trang 76

~%š>sIxŸsT%͘~%š>sIx£s4@X?mR@B9]=tZ¬˜q”<> ª~€:(?@XERJM@B=AJ[=%<ZV;@Xe@X?%9DCFE`@XEwJ}SlC4CPV]9]Eek.?H9]YK<Fv

Trang 95

¼cšl½O4?HQR@X=H?ZxfRv 2 v]xyQe?%<Z9DExfv‰)v]x@BERJ/@B=%=H9n:(CPEx 2 vfvDx¨¤,<p@FSl?H9]\4<ƒCP?%<ZEh?%9;@XV"WiCP=

Trang 97

…9]?HL`:(9]EekFV]<Š+!@B?%CFY 9nSU+€Vn@Z^4<Z=…@BV]V;:lx4Š >z9AxmjTegjuŸ±FsF®|'h±PsF±~%š>°F°F›4Av

Ngày đăng: 25/10/2022, 01:53

TỪ KHÓA LIÊN QUAN

🧩 Sản phẩm bạn có thể quan tâm

w