Ab initio investigation of the vibrational and geometrical properties of solid C60 and K3C60

Physical Review B

Volumn 51, Issue 9, 1995, Pages 5805-5813

  Bohnen, K P ^a   Heid, R ^a   Ho, K M ^b   Chan, C T ^b  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0010779909     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.51.5805     Document Type: Article

References (55)

1. Solid C60: a new form of carbon
2. Superconductivity at 18 K in potassium-doped C60
3. Superconductivity in alkali intercalated C60
4. Raman scattering and electron-phonon coupling inRbxC60
5. Raman-scattering studies of homogeneousK3C60films
6. Inelastic neutron scattering spectrum of the fullerene C60
7. Inelastic neutron scattering results on pure and doped fullerenes
8. Neutron inelastic scattering spectrum of footballene C60
9. Observation of higher-order Raman modes inC60films
10. Observation and assignment of silent and higher-order vibrations in the infrared transmission ofC60crystals
11. Vibrational Spectrum of C60: a Bond-Charge Model Calculation
12. Force-constant model for the vibrational modes inC60
13. Normal vibrational modes of buckminsterfullerene
14. Vibrational motions of buckminsterfullerene
15. The vibrational frequencies of C60
16. First-principles quantum molecular-dynamics study of the vibrations of icosahedralC60
17. Electronic and vibrational properties ofC60at finite temperature fromab initiomolecular dynamics
18. Ab initiocalculations of the structure and dynamics of C60and C3−60
19. Vibronic coupling inC60andC603−
20. First-principles study of vibrational modes in icosahedralC60
21. Phonons, electron-phonon, and electron-plasmon coupling inC60compounds
22. Structure and dynamics at metal surfaces
23. Explicit local exchange-correlation potentials
24. First-principles pseudopotential calculations for hydrogen in 4d transition metals. I. Mixed-basis method for total energies and forces
25. X-ray form factors and the electronic structure of graphite
26. Lithium-intercalated graphite: Self-consistent electronic structure for stages one, two, and three
27. First-principles linear combination of atomic orbitals method for the cohesive and structural properties of solids: Application to diamond
28. Model for thec(2×2) structure induced by K on Au(110)
29. Nonlinear ionic pseudopotentials in spin-density-functional calculations
30. Structures of C60 intercalation compounds
31. Zone-center phonon frequencies for graphite and graphite intercalation compounds: Charge-transfer and intercalate-coupling effects
32. Intermolecular vibrations in pure and doped C60
33. Intermolecular Raman scattering inA3C60
34. Structure of single-phase superconducting K3C60
35. Effects of the electron interaction on the electron-lattice coupling inC60
36. Charge-transfer effects in graphite intercalates:Ab initiocalculations and neutron-diffraction experiment
37. Raman scattering inC60and alkali-metal-saturatedC60
38. Observation of higher-order infrared modes in solidC60films
39. In situinfrared transmission study of Rb- and K-doped fullerenes
40. NMR determination of the bond lengths in C60
41. The Structure of C60: Orientational Disorder in the Low-Temperature Modification of C60
42. Crystal structure and bonding of ordered C60
43. Structure and dynamics of solidC60
44. Electronic structure of solidC60: Experiment and theory
45. AB initio studies on the thermodynamic stability of the icosahedral C60 molecule “buckminsterfullerene”
46. Ab initio theoretical predictions of the equilibrium geometries of C60, C60H60 and C60F60
47. The equilibrium geometry of C60 as predicted by second-order (MP2) perturbation theory