期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 118, 期 27, 页码 5098-5111出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp504173k
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资金
- Italian Ministero dell'Istruzione, dell'Universita e della Ricerca (MIUR) under the Contract FIRB - Futuro in Ricerca [RBFR109ZHQ]
The equilibrium geometry structural and vibrational spectroscopic properties of fullerenes C-60 and C-70 under high pressure have been studied with a quantum-chemical computational approach in which ab initio calculations on a single fullerene molecule have been carried out within the polarizable continuum model framework to mimic pressure effects. The adopted approach has been revealed effective to explain the geometry variations and the frequency shifts observed experimentally.
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