Table Of ContentAdvances in Atom and Single Molecule Machines
SeriesEditor
ChristianJoachim
EditorialBoard
L.Grill
F.Jelezko
D.Martrou
T.Nakayama
G.Rapenne
F.Remacle
K.Ohmori
Forfurthervolumes:
http://www.springer.com/series/10425
•
Nicolas Lorente Christian Joachim
(cid:2)
Editors
Architecture and Design
of Molecule Logic Gates
and Atom Circuits
Proceedings of the
2nd AtMol European Workshop
123
Editors
NicolasLorente ChristianJoachim
CIN2(CSIC-ICN) GNS(CEMES-CNRS)
Bellaterra,Spain RueJeanneMarvig
ToulousseCedex
France
ISSN2193-9691 ISSN2193-9705(electronic)
ISBN978-3-642-33136-7 ISBN978-3-642-33137-4(eBook)
DOI10.1007/978-3-642-33137-4
SpringerHeidelbergNewYorkDordrechtLondon
LibraryofCongressControlNumber:2012954938
©Springer-VerlagBerlinHeidelberg2013
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Preface
ThisbookencompassescontributionsofthesecondAtMolWorkshopinBarcelona,
January 2012. AtMol is a research project fully supported by the European
Commission’sICT-FETprogramme.AtMolwaslaunchedon1stJanuary2011for
durationof4years,withtheobjectivetoconstructthefirstevercompletemolecular
chip. A molecular chip is a small nanomachine where common microelectronic
functionalities are brought and encapsulated at the atomic scale. The core of
a molecular chip will make use of the extraordinary properties of molecule(s)
and surface atomic wire(s), both regardingtheir chemical and quantumelectronic
characteristics that should be of practical use and appealing to future information
technologies (ITs) manufacturing. The IT technology is approaching the atomic
scale and many reports on molecular devices have filled the literature in the last
decade. Hence, it was time to look at the field from the broad perspective of
the different possible architectures for a molecular system to perform at least an
elementaryBooleanlogicfunctionattheatomicscale.Thisistheaimofthepresent
bookanditscorrespondingoriginatingworkshop.Inordertosteerdiscussionsand
gatherthe mainideasandchallengesarisingin molecular-basedITs,the bookhas
beendividedintofivesections,eachsectioncontainingcontributionsfromdifferent
groupsworldwide.
Design issues are dealt within three sections of the book. These range from
extension of known hybrid molecular-electronics strategies, which correspond to
Molecular Devices for Classical Logic, from designs based on intramolecular
quantum behaviour in a section entitled Quantum Controlled Logic Gates and a
sectiononthe nowadaysstandardMolecularQubits.Thedesignofthe molecular-
chipcoreisnottheonlychallengetobefacedbyfutureITtechnologiesbutalsothe
interfaceof the molecular-chipcore with the macroscopicworld. These interfaces
will necessarily have to match the atom scale with the macroscopic one. In this
booktwosectionshavebeendevotedtothestudyofthecircuitsthatshouldconnect
and interconnect the active molecule logic gates. The first section builds on the
gatheredknow-howonmoleculardevices,presentinghowmolecule(s)themselves
can be used as circuits that interconnectand do the interfacing. A second section
onSurfaceDanglingBondCircuitspresentsappealingnewdesignstoconnectthe
v
vi Preface
atomic world with the macroscopicone using stable solid surfaceswhere atomic-
sizewireshavebeenconstructedthroughmodifyingelectronicstateswithanatomic
precision.
The topics reported in this book have immense potential for future IT as
recognizedattheEuropeanCommissionlevel.WearehappytothanktheICT-FET
programmeandA*STARof Singaporeforthefinancialsupportin organizingthis
secondworkshopandSpringerVerlaganditsstaffmembersforthepublicationof
thisbook.Wearesurethatthisbookwillbecomeareferentandanimportantstep
towardstherealizationofatomic-andmolecular-basedtechnologies.
Fortheorganizingcommittee Nicola´sLorente
Contents
ArchitectureattheEndofMoore.............................................. 1
StefanosKaxiras
PartI MolecularDevicesforClassicalLogic
TowardsPost-CMOSMolecularLogicDevices............................... 13
RoyHakim,Elad.D.Mentovich,andShacharRichter
Quantum Interference Effects in Electron
Transport: How to Select Suitable Molecules
forLogicGatesandThermoelectricDevices.................................. 25
RobertStadler
MappingElectronTransportPathwaysinComplexSystems............... 41
GemmaC.Solomon
SwitchingMechanismsforSingle-MoleculeLogicGates.................... 55
C.Toher,F.Moresco,andG.Cuniberti
PTMRadicalsforMolecular-BasedElectronicDevices ..................... 71
Nu´ria Crivillers, Marta Mas-Torrent, Cla´udia Sima˜o,
Markos Paradinas, Carmen Munuera, Carmen
Ocal, Stefan T. Bromley, Concepcio´ Rovira,
andJaumeVeciana
VibrationalHeatinginSingle-MoleculeSwitches ............................ 87
ThomasBrumme,RafaelGutie´rrez,andGianaurelioCuniberti
HeatDissipationinMolecularJunctions:LinkingMoleculesto
MacroscopicContacts ........................................................... 97
AlessandroPecchia
vii
viii Contents
PartII Molecule-Circuits
ClassicalLogicinaSingleMolecule ........................................... 109
MohamedHliwaandChristianJoachim
Modeling and Simulation of Electron Transport at the
Nanoscale:IllustrationsinLow-DimensionalCarbonNanostructures.... 123
VincentMeunier,EduardoCostaGira˜o,andBobbyG.Sumpter
PartIII SurfaceDanglingBondCircuits
First-Principles Simulations of Electronic Transport in
Dangling-BondWires............................................................ 137
M.Kepenekian,R.Robles,andN.Lorente
Dangling-BondLogic:DesigningBooleanLogicGatesona
Si(001)-(2x1):HSurface ......................................................... 149
HiroyoKawai,FranciscoAmple,ChristianJoachim,andMark
Saeys
Dangling-BondWireCircuitsonaSi(001)-(2x1):HSurface
withTheirContactingNanopads............................................... 163
FranciscoAmple,HiroyoKawai,KianSoonYong,MarkSaeys,
KuanEngJohnsonGoh,andChristianJoachim
TheoryofInelasticTransportThroughAtomicSurfaceWires............. 175
SergeMonturetandChristianJoachim
PartIV QuantumControlledLogicGates
SingleMoleculeCanCalculate1,000TimesFasterthan
Supercomputers.................................................................. 189
KenjiOhmori
RealizationofComplexLogicOperationsattheNanoscale................. 195
R.D.LevineandF.Remacle
BinaryFull-AdderinaSingleQuantumSystem............................. 221
N.RenaudandC.Joachim
PartV MolecularQubits
AControlledQuantumSWAPLogicGateina4-centerMetal
Complex........................................................................... 237
MohamedHliwa,JacquesBonvoisin,andChristianJoachim
Contents ix
ArtificialMolecularNanomagnetsasSpin-BasedQuantum
LogicGates ....................................................................... 249
FernandoLuis,OlivierRoubeau,andGuillemArom´ı
TowardaMolecularIonQubit................................................. 267
J.Mur-Petit,J.Pe´rez-R´ıos,J.Campos-Mart´ınez,M.I.Herna´ndez,
S.Willitsch,andJ.J.Garc´ıa-Ripoll
ImplementingQuantumGatesandAlgorithmsinUltracold
PolarMolecules................................................................... 279
S. Vranckx,A. Jaouadi,P. Pellegrini,L. Bomble,N. Vaeck,
andM.Desouter-Lecomte
Architecture at the End of Moore
StefanosKaxiras
Abstract Computer architecture in recent years shifted focus from performance
to powerefficiency(a combinedmetric or performanceandenergyconsumption).
For decades architects translated Moore’s law into performance, but we are now
close to hitting two major “walls”: The first is the “power wall,” or our inability
to significantly reducepower consumption(and more importantlypowerdensity).
The power wall is likely to lead us to a “dark silicon” future where the majority
ofthetransistorsonachipwillhavetobeturnedoffbecauseofpowerconstraints.
The second is the “memory wall.” Because, fundamentally, our current memory
technology can be fast or vast, but not both at the same time, we have to rely
on a complex memory hierarchy which, nevertheless, has significant limitations.
In addition to power and performance, architects also worry about reliability. As
we scale to very small feature sizes, devices become increasingly unreliable. A
new trend that is emerging, however, is to embrace unreliability rather than fight
it. This chapter discusses the challenges computer architects are facing today and
the possible connections at the architectural level with novel devices that are in
development.
1 Introduction
While for manyyears, architects have been very successful in exploitingMoore’s
law to provide exponential performance increases, we are now facing a power
consumptionproblem.Compoundedbythe“memorywall”problem,theexponen-
tially growingdiscrepancybetween logic and memoryspeed, and complicated by
increasingly unreliable devices, as we scale the technology node towards 10nm,
S.Kaxiras
UppsalaUniversity,Biskopsgatan375310Uppsala,Sweden
e-mail:[email protected]
N.LorenteandC.Joachim(eds.),ArchitectureandDesignofMoleculeLogicGates 1
andAtomCircuits,AdvancesinAtomandSingleMoleculeMachines,
DOI10.1007/978-3-642-33137-4 1,©Springer-VerlagBerlinHeidelberg2013
