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( iinipitl;irion;il Niino(ethnol(>s\ of Vhitenals. Devices 
and Vhichines: ('iirl>()n NanntuiH's 




The IPT viiton ii 



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l)fi-p:ik >ri\ ,isl;iv,i 
Coiiipmalioiiul Niuioiechnology ji NAS/CSC 
NASA Ames Research Ccnier.Morfcit Field. C.\ 94035-1000 
dccpuk (Qiiias.iiasa.gov. Ph. (650) 604- U86 



Collaborators: 

Madhu Menon — University o( Kentucky 

K. Cho — Stanford University 

D. Brenner — NC State Universiiy 

R, RuotT — University ot Wushjngton. Si. Louis 



NASA Mission 
Needs 



V 



* Onboard computing lynems for future autfinomou* 
inLelligcnt vchklet 

- powerful 

- comptcL 
' low power contumpuon 

- rtdiibon hird 

* Hi^ perfonn»nce computing (Teri- ami Peu-flofn) 

- proceiang latetlite dati 

- inteirated ipace vehick engineertng 

- dim tie nKHtelinft 

■* Smart, compact tennrt 

* U^t wci^t dirplayi for ipace vehiclM 

* Advanced instrumenuuon for tpftce anronomy 



!iltp //wwA ipr .lie na>a g(>v/itidc\ iitn 




@ 



lechniquvs 



• Large Stale Classical Molecular l)> namics on 

a Shared Memorj Architecture Machine 

[„•: -ov-jif^iiii^r i-(r.n.-iive nuuiy-l)o«J; poieiiiul !or liydri-carboii; 
I oii^ R;in^C(6-i:> V;in tier Wall < iiucr.ictioiis 

r:Lj\.il!el itiiplcnKiiuiion on a bh.ijcd iiitiuon ( JnjiiiiJDOi) 

iiiaLiiinc 

Sriv;i-(;iv;i iiiul K;irn:irc1 - IEEE SupcrComputing *V7 

• Quanium Molecular Dynamics Meth(Klolog_v 

Tijlht-bindinR molecular dyminiics in an iion-i»rlhoj;oi>al 
atomic basis <(■ rUMl>) method. 

IVeviiHis I'arainctri/atioii : Silicon and carbon 

M. MftiiHDiiKl k R, >ul>lKiv«.,itiv.Phys. Rev. B (1993-941 

l!L\teiided to lieleroaloinicsvstciiLs imludint;: C, B, N 

Clicin. Phys ix-ti Vol 307. 407 (l9<Wt 



("xKyN/ N;ino(ulK'> 



^SSr 



• Biind gap enKincehng over a larger range should b« 
possible: 

- 3.5 eV 



( 



- 2.0 eV 

- - I eV 

- 0.5 eV 



- .1 \;irttl> of jututiciLs. <|u;iiiliiTn ih>'.^ itiid 
su|KTl;illut;s slioiild \x- [Mts^ihk- 

sliiHild bt inurt r'ihti->t 
Example: Composite (10,0) nanotube 



OO O 




rt»(>n«.lrii(tiiiii due tii 
|«ilar HN Iff. ml 



UN N.iii'ilnii.-v Sliinliiri' >iiiuii:ili. 



r.\ hoiul liiHklin'^clTi-il 



^f^ 




BN Nanotub^s - Niinomcchanics 



Vounj^'s nuHlulti!) and plastiiity of a compressed 
ItN nanotube. 



Ani'^iilropic iMaslicity/Strain Keleasc in ( 'i>mprc*;sed BN 




? 0, ?> 



2000 4000 

Hitr^tfr o' 'ieki motion ^tepa 

•T 




• Y -HM = 1.2 ri';i liN IS'):', .is,li-oim,i~(M ' 
> lO = l.vrl'a 

• ItN iKiiiotuhi- pliiNtU-iiiiv c<)ll;ipsf^ al vi'ii tiiuluT stniin 
lh:iii ( luinolulMr. 




KniK'tii>n;ili/;i(ion at' NiiiKflubos 
\;ino-\Iech;in(>-cluTT)islrv 



Kunctiunaii/ution nf Nanotulx's 
Naii(>-VK'chana-On?inistry 



^T 



• I'redictiMMs <ti liiIkuh utl i.hL-iiiiiiil rc;u-li\it> in regions 
of Im'.il (-niiriiniuiliiinat slr^iiiis: Kiiikv ('!kL-iiitstr\ 







/^ 



}m:.m 



;■^:^^^.=^/- 



Kink on « b«at tubultt 




jK^patBatUaSSti^^ 


a o^ 


^^^^MMn 


J . 


^^^^^vm^ff 


J - 


Xidg* on m twisted 


' * 


tubuls 




aindiog Bnmr^Y 




C jhitaL '« Kri*L'j , 




BlBCCronis Sa^rgy 





y 



*^"^^-'' 



'■^ 



-fHK 




rorsion:il!y t^i^ied SWNT equilibraU'd in an H biiih 



rgjB 



Nano Mechano-Chemistrv 



SEM iiiuiRCS of MW NTs dlsper>ed on ;i V -ridRe Mibslrate 
(a) Before Reaction 




(b> Same sample after exposure to nitric acid vapor at room 
temperature 




"Predictions ol ciihaiictd cIkmhcjI reaclivity iii regions 

ut kH.'al coiitorimiiional sir^uiis kinky cliciiusiry." D Snvustuva. 

J D Scliall. D W Brcinier, K D Ausinaii M. Feng. 

jiidK Ruott, I Phys ("heiii Vol lO.l. 4.V10 (W| 



Comments: 

Nanotechnology Materials and Applications. 

- I'oinpresstfd (' naiiotuhes in i-»iiip<>sitr\ 

- Naintsiruilured sWin effevt 
Funvtr<irLili(y i>r a siii;irl niiitchal 

~ \iUMi Ktt'ilnMiiechanital Sfiisori (\KMSi 

- ( lMnp^^m■nt^ ot Molfciilar KUvlroiiicN 

- nii'ch:inii:il kink catalysed cltemislry 
- kinkv ttu'mi-^tr> 

- hydrojicn slonigc ill nanotul>cs 




^Ss 



W^m\ KrstMrih Kmus III ffvK 

jTfSt H\('_vN/ ( on^Mi^ik' Niinotiilivs iind JuiKtions VUW 



• Band gup engineering over a larger range should be 
possible: 

BN -5.5eV 



HC,N 


- 2.0 tV 




(■ 


- I) - I eV 




BC, 


- 0.5 eV 




- ,1 .^iriili .if 


iuiKlil»lb>. IjUltllhtltl <1"l'. 


111(1 


sii|mt(;iI|!H 


^ should he pos-^ihit 




-- -lionid he 


l»H"t- l''llHJsl 





Example: Composite (10,0> nanotube 
0.,U *-V/:itiiin OJX r\/»(ofn 



0.0 o 




rttim'-lrtHti'Mi due to 



@ 



('nin|M)sile Nunndihes :iml Junctions 



• B cinpint; •!('( '.ir^MMi N.uinluhf 



K;irHtitiM 

.■^.-«-,•a 

D.IMMI 
lliiTiniKl\ 111*11 



Ntiilil ilK ,li 

-u.it i» 



S(i)N-rtii<tKr iK( ,M 
-O.lllh iA7;)ti>in 



11 •>!' [l<i|M (I .111(1 iirti)it|Nil ['t-'^ioiis I' 
,tlU >I. It'll ' 



BN'/C .luiK'tiiiiis 




Interface Knergj = 2*BVr - BN - C 
Interface Energy = O.J3«V/CB bond 

Slahk' tiitiTfiui-'i shiHilil tn- |>»v>il>lc ! 



N;ino Mcchiino-Ek'ctronics I 



Mifch;iiiK.il detoiiii.ttioiii alier tlw bicttronjc ( liaracteriitics 
lit N.iiKmihci 




2- 

I 



A*1 



2 4 



3* >:oppc«Ba'»iJ i S, □ 1 iiiib* 




lbm.i.UL 



iS. 01 r.it>* 




d_.liL: 



Entti-iy L*v 



IMAB 



Naiio Mechaiio-EIectronics II 



K\nni|>li': bciidmg and lor^ioii ot .iriu-cluir ( 10. H)) iiaiiotubc 
Binding 











Energy {eV) 






^->^^^ 


.^-■^t^v,^ 


_,.-^ 


y^>^'>V.'V'^A^^^ 




^---'►•■^-^ 


.^1 


*^^^Y«--- ■>^^ 


.■l.+^w'vA*,^ 


J*>\_ 


iV'f'''^^ 


..^•n 



\.iii(i in(.\iuiiii'-*.li-Llriiiiic-. illL-Llv .irc ■■-.'■' ■■ ' • tii.'jHriiJtru 



Energy (eVl 



lechiiique iH-^t'lupnu'iit t'DCUs I 



Larui' S<;ik' CtiisMval Mnlfiulur I>>ii;iinKv im 
a Shiiri'fl Miiriorv VrchittiturL- Nhuhint 



rechniqiie l)«vcinpiiu'nt K<h:us II 



^f^ 



Quantum Molecular Dynamics Methodology: 



i.oiij: K,ii;:-t: ih- 12) V.ui dci W.iil> mtciMCMoiis 
• l^'Mcal [Vcuiiii)t'-i;i(>ii :<ii' f-crtc f ".iii.tiLLtuiiiN 



V = Sum ( one electron energiesl 

U = Sum r repulsive pair potential ] . , 

rtp occupied 

Nnii-t»llin;;'HKil ,iUiiliii- iiaM> *. IHMh iiicUhkI 

SecuUrEq. det{ h - Es. | =0 
■I 'I 

The forces on an atomic coordinates are given by 

F X = - dl'/dx 

Molecular Dynamics : system ts dynamically evolved 
at each time step 



Previous [*arainetrizalion : Silicon and carbon 

M, Mcnon und K, R subbaswamy. Phys. Rev B ( 1993-94) 



ncMn 7: Scklbv nftW paraUrl Br<ma«v't fMMiiU c«4c m iW SOI 
llilliiiim iteatMlaf cMnprcMlM W ■ hw-<Mll carkM auMiafe* «4(li S 



Kxttridtd lo heleroiil(t(nic s^■^U'ln^ includiiiii; Si. C. B, N 
M, Mcnon and D Snvasiava. Phys Rev, Lclt. submitied (98) 



Srivastava and Barnard - IEEE SuperComputing *97 



mJB 



Research F<kus 1 
Nanolube - Nanomechanics/materials 



iH»iiw»i>Mi>rfl I'hwi lirfin. lin«a*Hl>i> 



# Nanotubes are extremelj strong highly elastic nanofibers 
- hi;;h s iiiuc of ^ omit! rniKtiiluv 
steel -0.2TPa 
swnt - 1.2 TPa 

• Dynamic response of nanolubes to ballistic derormation 

- ;ivi;il *oui|>r*"iisiou, beodiitj; iind torsion 

- lutnparison between SUNT :ind MVVM' behavior 

( Axial Compression) 

swM M\vvr 




I'l-di-^lrJhutiDii iif Ntr:iin 

•,li:ii l> hu< kliiii: U;ulini; tii Ixirid nipiuri- 

SUM is^lillLT thun tin- \iS\M 




IK, \. \H) siniiil ik-.l ri.iii>tiiiK- .^1 LitL-ih /. ^« inn. Ji.i 



Nanotubes in Composites 



^^S. 



Kx[jtfrimtMil : Kmklinu :iml ( olliipst of Kmbedded 
("jrfwin ViiDiitulK's 

(). I..Mjnitl, .il. \'\i^ U I ) V t ^l MS I »''H 




l.ndcr Coinpressiomil 'Jtniin lv*o mixJcs ;ire observed 

~ i.tk - long [tiulli-witll ii»imtLihes l>elu)ve as elastic rods Ihat 
huckte, bend and liMip 



BSM Coinprevsed \iin<>liilH*s in ( unrifKisitus f^P^ 



• Energetics nfcolhipse-plaiiticity of (8,0) C.NT 
at 12^% compression strnin. 



I 1 

^- O.B 
> 


- 




5^6 ^ 

2 2 p 






itnin 


i 


'"' ,;; 


;r 


<y) 


•f>i,0 


5 0,6 








Numb* 


r 01 UD S 


4C-i 


^01 


- 












^ 0,; 



L 


- 




, ' 


* 


* 








5 




10 , 










An ml ComDr«sion 


;'-) 1 





l^jiilum(.ritMnMe(h«Nt 

obi^Nii.tl .iti'iiiUiK < with rcrvolT-Haftmr [HiUniul' 



Linear response regime ( Y = 1.3 TPa) Followed by 

piiuhiiiu/hurklinu uhxsidl M1>) or coll»pse/pi;i<>ticrly 
(quantum \U>). 



lb) Itiiii w;)lled nanotubes IikmII> t<ill;ipse or fricturf rather 
than buckle 



Compressed Naimlubes in Composites 






Spontaneous collapse- plasticity of (8.0) CNT through 
ifmphitii ispl) to ili^iimnut like isp.^i type transition. 



Compressed Nanotubes in Composites 



• Comparison with classical atomistic simulation, and a 
CNT with B point defect 




<■) Bid* V1«W 



(bl t09 viflw 



D Snv.isijvj. M Mciion uiid K, Clio. Ph>s Rev Un Vol- 83. 




# With a siat:lc K point defect 




> Symmetric pinching deformation u-hi-in » with Brenner potential 




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^ 



IIN \;nu>tijlH*s - N:iiH>iiK'i.h;iniLs 



^f: 



App L L ;a!; Lon.3 1 1 
^ BN raiaforc* conpoalkss with anisotropic 
plasticity 



Nanostruccurad 3}cia 5££«cC 




Carbon- based Electronics 



. molecular wires 

• topoloiiic:)! ilefocl mctlinU'd 
hetero-junctions - >Mikhiciii 

tr.iiJ'iislinii 
tiniHettnu devitf 



C nunotuhcs doped with B and \ 
BN niinotubos (insuliilor - 5cV ijapl 
helerojuiictions 
<uperl:ittices 



Comhiiuition af ihc .ibine (wo - lo taylor 
the probiible device charucteristics 



interconnects - Carbon/metal junctions 



(';irh<m NanotuU: Klcctronks Bund Structure 
I basics ) 






Hexagonal L.allitc ol a Cirapheiic First Bnlloum /one lor an ann- 
Stieel - I -Suiiit cL-il I chair lube 



^ral Carbon Nanolubc Electronics Band .Structure/ 




^ 
^ 



I,.t r:jr '•'! ft'.i 

(9,0) tube ( 10.0) tub« IS.5) tub* 



n .1 ' HI b iclin.tl vfflorl 



< iirhdii bast'fl MIcclrDnics I 



(urNm huM'il KIccIroiiies II 



& 



2- point NanoCuba Meteroj unctions 
Holacular Blactronic Switch** 




(lll.»)-l».6) (».0)-(Sj) (11,0) -(7.1) (12J1>-(11,0) 

Bent Junctions Straight Junctions 

Chico el, jl Pliys. Rev L«ll.. 96 ■""- ' -'-* • -'^'■'' '■'^- 

Charlierel, aJ, Phys, Rev, B. % je-.i.re-.jl -::eL j. 

Lambine el. al. Chem. Ptiys. Lett.. 96 
Salloel. a] Pliys Rev B. % 

Ut ^tiitlit-d lite i-ITl-i-i <>r t';)])|>Mi(; lilt Lutxrs ai)<l rvhi\in^ Itle 
iiinilion>i vtith A qu^iiituii) (i I'BMO iiwttMKl. 




"T." i.ii(isi>riii).u>-i'>,i)i ■ r-juiHiBio" 



3-terniinaI "T-lunnel" Junctions of Nanolubes 



Kodin I ;;nq\:raliiri.; Xaiionihc f ran^isior t'.\pl\ 




I. 




.^/^ 


]■■ '■■•. 


; :n- 





S J. Tans ei, al.. Nature ( IW8) - Deltt Group. - C l^ekker 



^ Sniiik-r MUMMirL-iiieiits Jiid coiiliyuiaiioti Jof (mhIi SWNT 
CO u-oi kcis .ii IHM "1 ortKio\Mi ! leialus. 



Carbon based Electrnnics l[[ 



Pnthwnvs to Twn DimtiLsioiul \li4rcular "Nrtwi»riu" 




MrUl-ScmiviimliK'tor- Metal 
"Y" runnel Jum'tiim 



A riHir-tcrminal namrtubv hclrrnjumlion 



"It turnM»ul thiti alliif iiur pri»|iiiMr(l jumlHins^alisfv < .i'iu-r.iti/iil 
t (ilfi \ Uoli' MbiHit Ihc ^tbal li»pi4i>t^ nri'itnnnint nrtwnrk.s 



\ . I ..^|.i. ril... U.S. I ,11. ('(St