374
Index
Chemical reactivity of graphene, 280
Chemical topology of graphene, 280
Chemically-stimulated deformation of the
carbon skeleton, 276
Chromosome, 84, 85
Clamped-nuclei, 3, 4, 19, 20, 24, 25, 30, 32,
33, 35, 36
Classical dynamics, 4, 8
Classical electrostatic radius, 60
Classical radius, 61
Cluster assemblies, 214
Cluster model, 196–198
Cluster-assembled materials, 219
Clusters, 182
CO, 195–200, 202–209
Code nesting, 86
Collision dynamics, 121
Common neighbor analysis, 188
Complex eigenenergies, 162
Complex eigenfunctions, 162
Complex-rotation method, 162
Complex-scaling, 162
Compton diameter, 57, 60, 61
Compton effect, 63
Compton radius, 59, 62–64, 71
Compton wavelength, 54, 59, 61, 72
Computational strategy, 265
Computational strategy of graphene, 251
Computational synthesis, 272
Confined motion, 63, 72
Connectivity and adjacency, 286
Constant-pitch elongation, 276
Continuous spectrum, 20, 28, 30, 34, 37
Continuum boundary, 162
Continuum description, 287
Contraction, 288
Converse piezoelectric effect, 331, 341
Coordinate-of-reaction concept, 276
Copenhagen interpretation, 66
Core-shell systems, 219
Correlation interaction, 287
Correlation of, 299
Coulomb, 3, 4, 8–10, 13, 16–18, 20–22, 25,
28–32, 38
Coulomb approximation, 169
Coulomb explosion, 214
Coulomb singularity, 62
Coulomb units, 164
Curvature, 70, 72
Cusp condition, 62
Cyclohexanoid units, 270
D
Darwinian theory, 66
De Broglie’s wavelength, 54
Deformation, 276, 290
Deformational modes, 276, 288, 293, 297, 298
Density matrix, 80, 89–91, 258
Derived quantities, 68
Descartes’ laws, 66
Device, 344
DFT, 196, 197, 199, 200, 202, 203, 207, 208
DFT computational schemes, 287
DFTB method, 183
Diagonalization of the energy matrix, 170
Differential equations, 162, 166, 168
Dilatation analyticity, 162
Dimensional analysis, 65
Dipole moment, 333
Dirac 4-D matrices, 56
Dirac electron, 53
Dirac equation, 53–56
Dirac velocity operators, 57
DIRAC11 program package, 135
Direct current, 161
Direct integral, 18, 20, 26, 33–35, 37, 38
Direct piezoelectric effect, 331
Distorted waves approximation, 161, 163
DNA junctions, 361, 370
DNA molecular junctions, 361
Double-hydrogen terminated graphene
molecule, 298
Double-hydrogen-terminated edges, 299
Duhem, 5, 7
Dynamical matrix, 185
E
Earnshaw, 8
Eckart, 11, 19
Edge atoms, 265, 290, 291, 293–295, 299
Effectively unpaired electrons, 253, 257, 258,
260, 263, 265, 272, 275, 276, 279, 280,
294
Ehrenfest, 12
Elastic deformation, 288, 291
Elastic region, 290
Elastic region of deformation, 289
Electric charge, 53
Electrodynamics, 8, 30
Electromagnetic field, 63
Electromagnetic force, 61, 66
Electron, 71, 72
Electron correlation, 252, 253, 260, 275, 276,
293
Electron correlation of graphene, 275
Electron family, 59, 60
Index
Chemical reactivity of graphene, 280
Chemical topology of graphene, 280
Chemically-stimulated deformation of the
carbon skeleton, 276
Chromosome, 84, 85
Clamped-nuclei, 3, 4, 19, 20, 24, 25, 30, 32,
33, 35, 36
Classical dynamics, 4, 8
Classical electrostatic radius, 60
Classical radius, 61
Cluster assemblies, 214
Cluster model, 196–198
Cluster-assembled materials, 219
Clusters, 182
CO, 195–200, 202–209
Code nesting, 86
Collision dynamics, 121
Common neighbor analysis, 188
Complex eigenenergies, 162
Complex eigenfunctions, 162
Complex-rotation method, 162
Complex-scaling, 162
Compton diameter, 57, 60, 61
Compton effect, 63
Compton radius, 59, 62–64, 71
Compton wavelength, 54, 59, 61, 72
Computational strategy, 265
Computational strategy of graphene, 251
Computational synthesis, 272
Confined motion, 63, 72
Connectivity and adjacency, 286
Constant-pitch elongation, 276
Continuous spectrum, 20, 28, 30, 34, 37
Continuum boundary, 162
Continuum description, 287
Contraction, 288
Converse piezoelectric effect, 331, 341
Coordinate-of-reaction concept, 276
Copenhagen interpretation, 66
Core-shell systems, 219
Correlation interaction, 287
Correlation of, 299
Coulomb, 3, 4, 8–10, 13, 16–18, 20–22, 25,
28–32, 38
Coulomb approximation, 169
Coulomb explosion, 214
Coulomb singularity, 62
Coulomb units, 164
Curvature, 70, 72
Cusp condition, 62
Cyclohexanoid units, 270
D
Darwinian theory, 66
De Broglie’s wavelength, 54
Deformation, 276, 290
Deformational modes, 276, 288, 293, 297, 298
Density matrix, 80, 89–91, 258
Derived quantities, 68
Descartes’ laws, 66
Device, 344
DFT, 196, 197, 199, 200, 202, 203, 207, 208
DFT computational schemes, 287
DFTB method, 183
Diagonalization of the energy matrix, 170
Differential equations, 162, 166, 168
Dilatation analyticity, 162
Dimensional analysis, 65
Dipole moment, 333
Dirac 4-D matrices, 56
Dirac electron, 53
Dirac equation, 53–56
Dirac velocity operators, 57
DIRAC11 program package, 135
Direct current, 161
Direct integral, 18, 20, 26, 33–35, 37, 38
Direct piezoelectric effect, 331
Distorted waves approximation, 161, 163
DNA junctions, 361, 370
DNA molecular junctions, 361
Double-hydrogen terminated graphene
molecule, 298
Double-hydrogen-terminated edges, 299
Duhem, 5, 7
Dynamical matrix, 185
E
Earnshaw, 8
Eckart, 11, 19
Edge atoms, 265, 290, 291, 293–295, 299
Effectively unpaired electrons, 253, 257, 258,
260, 263, 265, 272, 275, 276, 279, 280,
294
Ehrenfest, 12
Elastic deformation, 288, 291
Elastic region, 290
Elastic region of deformation, 289
Electric charge, 53
Electrodynamics, 8, 30
Electromagnetic field, 63
Electromagnetic force, 61, 66
Electron, 71, 72
Electron correlation, 252, 253, 260, 275, 276,
293
Electron correlation of graphene, 275
Electron family, 59, 60