杨金龙
博士研究生 教授
中国科学技术大学
量子化学和计算凝聚态物理,一直致力于发展与应用第一性原理计算方法与模型研究小分子、原子团簇、固体表面与界面的结构和性质
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- 姓名:杨金龙
- 目前身份:在职研究人员
- 担任导师情况:
- 学位:
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学术头衔:
博士生导师, 中国科学院院士, 国家杰出青年科学基金获得者
- 职称:高级-教授
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学科领域:
物理化学
- 研究兴趣:量子化学和计算凝聚态物理,一直致力于发展与应用第一性原理计算方法与模型研究小分子、原子团簇、固体表面与界面的结构和性质
杨金龙,1966年1月出生于江苏盐城,博士,中国科学技术大学教授、博士生导师。现任中国科学技术大学副校长。
1981至1985年在南京师范大学学习,获学士学位。1985至1991年在中国科学技术大学学习,分获硕士、博士学位。毕业后留校任教。曾在意大利Padova大学、Cagliari大学、国际理论物理中心(ICTP)、香港科技大学、日本东京大学、香港大学和新加坡国立大学等单位工作和访问。1996年起任中国科学技术大学教授。1997年任中国科学院选键化学重点实验室副主任,2004年任合肥微尺度物质科学国家实验室理论与计算科学研究部主任, 2009年任化学与材料科学学院执行院长。2017年1月任中国科学技术大学校长助理,2018年4月起任中国科学技术大学副校长。
杨金龙长期致力于应用量子化学研究,在新型功能材料的设计与模拟、表面单分子量子行为的表征与调控等方面取的了原创性和系统性成果,在国内外产生了重要影响。已发表SCI收录论文540余篇(第一和通讯作者280篇),其中Science 3篇、Nature 5篇、Nature 子刊10 篇、J. Am. Chem. Soc. 31篇、Angew. Chem. Int. Ed. 13篇和Phys. Rev. Lett 14篇。应邀在国内外学术会议上做邀请报告和大会报告120余次。主持国家重大科学研究项目(2次)、国家重点研发计划项目和基金委创新研究群体。2000年国家杰出青年基金获得者, 2006年科技部重大科学研究计划首席科学家,2011年国家自然科学基金委员会创新群体学术带头人,2011年美国物理学会增选为会士,2014年作为突出贡献者获中国科学院杰出科技成就奖(集体)。现任中国化学会理论化学专业委员会主任,担任期刊《WIREs: Comput. Mol. Sci.》和《Journal of Atomic and Molecular Sciences》Associate Editor、《物理化学学报》副主编、《Journal of Physcial Chemistry》Editorial Advisory Board 和《Theoretical Chemistry Accounts》Editorial Board。
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成果数
20
【期刊论文】Geometric and electronic structures of metal-substituted fullerenes C59M M5Fe, Co, Ni, and Rh
杨金龙, Ding Changgeng, Yang Jinlong, a) and Cui Xiangyuan, C. T. Chan
JOURNAL OF CHEMICAL PHYSICS VOLUME 111, NUMBER 18 8 NOVEMBER 1999,-0001,():
-1年11月30日
Geometric and electronic structures of metal-substituted fullerenes C59M (M5Fe, Co, Ni, and Rh)have been studied using the local spin density formalism. The clusters are found to be stable in the cage structure, while the deformation of the fullerene network due to the substituted metal atom is larger than that due to the substituted boron or nitrogen atom. The electronic structure of C59M varies with the M, and can be described in terms of defect levels in the host fullerene. Deep defect states due to the metal atom appear in the carbon-derived energy gap, and high chemical reactivity is predicted for the clusters. The magnetic moment of the M atom in C59M is found to be almost completely quenched due to the strong hybridization between the orbitals of the M atom and of their neighboring carbons. The vertical ionization potentials and electron affinities are predicted for all the clusters.
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【期刊论文】Hybrid density-functional study of Si13 clusters
杨金龙, Ke Deng, Jinlong Yang, *, Lanfeng Yuan, and Qingshi Zhu
PHYSICAL REVIEW A, VOLUME 62, 045201,-0001,():
-1年11月30日
Hybrid density-functional calculations are performed to study the structural and electronic properties of Si13 clusters. Three isomers with Cs, C2v, and C3v symmetries are considered. They are and were believed to be the ground state of Si13 in literature. Our studies agree with the most recent local-density-approximation calculation, and show that the Cs isomer has the lowest energy among the three isomers. The vertical ionization potential (VIP) and vertical electron affinity (VEA) are calculated and analyzed for the three isomers. The results suggest that the C2v isomer can be distinguished from the other two isomers experimentally by the VIP measurement, and the C3v isomer by the VEA measurement.
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杨金龙, Jinlong Yang, , H. J. Liu, and C. T. Chan
PHYSICAL REVIEW B, VOLUME 64, 085420,-0001,():
-1年11月30日
Using first-principles total energy calculations, we found that the doping of Li into (6,0) nanotubes has no insertion barrier if the tube mouth is passivated. The diffusion barrier is extremely small inside the nanotube, and Li atoms prefer to reside along the tube axis. The reaction is strongly exothermic. The Li-Li interaction inside the nanotube is repulsive but strongly screened. These results point to the possibility of realizing a truly one-dimensional atomic wire inside certain small-radius nanotubes that are fabricated inside zeolite channels if Li is used as dopant, but other elements like K would not serve the purpose.
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【期刊论文】First-principles investigation for MCO
杨金龙, Lan-Feng Yuan, Jinlong Yang, * Qunxiang Li, Qing-Shi Zhu
PHYSICAL REVIEW B, VOLUME 65, 035415,-0001,():
-1年11月30日
Fe, Cu atoms and CO molecules were manipulated with a scanning tunneling microscope (STM) on a Ag(110) surface, and one or two CO can transfer from the surface and bond with a metal atom through the STM tip [H. J. Lee and W. Ho, Science 286, 1719 (1999); Phys. Rev. B 61, R16347 (2000)]. We perform a density-functional cluster model investigation for the systems. The experimental geometries are validated and understood using the frontier orbital theory. The STM topographic images are reproduced. The vibrational frequencies of the adsorbate systems are obtained by diagonalizing the second-derivative matrices and are in excellent agreement with the experimental measurements. The geometries and C-O stretch frequencies are predicted for systems with the adsorbate metal atom being Co, Ni, Zn, and Ag. These systems can be divided to two classes, and each class exhibits a different set of properties.
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【期刊论文】First-principles study of MgB2 (0001)
杨金龙, Zhenyu Li, Jinlong Yang, * J. G. Hou, and Qingshi Zhu
PHYSICAL REVIEW B, VOLUME 65, 100507(R),-0001,():
-1年11月30日
We report self-consistent ab initio calculations of structural and electronic properties for the B- and Mgterminated MgB2 (0001) surfaces. We employ ultrasoft pseudopotentials and plane-wave basis sets within the generalized gradient approximation. The surface relaxations are found to be small. The surface prefers to be terminated by Mg atoms. For the B-terminated surface, both B s and p surface bands appear, while only one B p surface band exists near the Fermi level for the Mg-terminated surface. The work function is predicted to be 5.95 and 4.25 eV for the B- and Mg-terminated surfaces, respectively. The simulated scanning tunneling microscopy images of the surfaces are not sensitive to the sign and value of the bias voltages, but depend strongly on the tip-sample distance. An image reversal is predicted for the Mg-terminated surface.
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【期刊论文】First-principles study of small-radius single-walled BN nanotubes
杨金龙, H.J. Xiang, Jinlong Yang, * J.G. Hou, and Qingshi Zhu
PHYSICAL REVIEW B 68, 035427(2003),-0001,():
-1年11月30日
The structural, electronic, and vibrational properties of small-radius single-walled BN nanotubes are studied using the density functional method with the local density approximation. The results show that the chirality preference of BN nanotubes observed in experiments may be explained from the relative stability of the corresponding BN strips. Compared with the armchair BN strips, the zigzag BN strips have larger binding energies and thus may be more easily formed. The smallest stable BN nanotube is found to be the (5,0) zigzag nanotube. The energy gap of small zigzag BN nanotubes decreases rapidly with the decrease of radius. The phonon dispersions of BN nanotubes are calculated and the frequency of the radial breathing mode is found to be inversely proportional to the nanotube radius.
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【期刊论文】Adsorption energies of molecular oxygen on Au clusters
杨金龙, Xunlei Ding, Zhenyu Li, Jinlong Yang, a) J. G. Hou, and Qingshi Zhu
JOURNAL OF CHEMICAL PHYSICS VOLUME 120, NUMBER 20 22 MAY 2004,-0001,():
-1年11月30日
The adsorption properties of O2 molecules on anionic, cationic, and neutral Aun clusters (n=1-6) are studied using the density functional theory (DFT) with the generalized gradient approximation (GGA), and with the hybrid functional. The results show that the GGA calculations with the PW91 functional systemically overestimate the adsorption energy by 0.2-0.4 eV than the DFT ones with the hybrid functional, resulting in the failure of GGA with the PW91 functional for predicting the adsorption behavior of molecular oxygen on Au clusters. Our DFT calculations with the hybrid functional give the same adsorption behavior of molecular oxygen on Au cluster anions and cations as the experimental measurements. For the neutral Au clusters, the hybrid DFT predicts that only Au3 and Au5 clusters can adsorb one O2 molecule.
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【期刊论文】A theoretical study of small copper oxide clusters: Cu2Ox (x=1-4)
杨金龙, Bing Dai, Li Tian, and Jinlong Yang a)
JOURNAL OF CHEMICAL PHYSICS VOLUME 120, NUMBER 6 8 FEBRUARY 2004,-0001,():
-1年11月30日
Density functional theory (DFT) calculations are performed to study Cu2Ox (x51-4) clusters in their neutral, anionic and cationic states. The ground state structures are obtained and found to exhibit linear or near linear structures, which are different from the two- or three-dimensional ones suggested by the previous theoretical calculations. The calculated electron affinities of the clusters are in good agreement with the experimental ones. The low-lying excited states for the clusters are calculated using time-dependent DFT and used to assign the features in the photoelectron spectra. Our results compare well with the available experimental data.
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【期刊论文】Electron-phonon coupling in a boron-doped diamond superconductor
杨金龙, H. J. Xiang, Zhenyu Li, Jinlong Yang, * J. G. Hou, and Qingshi Zhu
PHYSICAL REVIEW B 70, 212504(2004),-0001,():
-1年11月30日
The electronic structure, lattice dynamics, and electron-phonon coupling of the boron-doped diamond are investigated using the density-functional supercell method. Our results indicate the boron-doped diamond is a phonon mediated superconductor, confirming previous theoretical conclusions deduced from the calculations employing the virtual-crystal approximation. We show that the optical-phonon modes involving B vibrations play an important role in the electron-phonon coupling. Different from previous theoretical results, our calculated electron-phonon coupling constant is 0.39 and the estimated superconducting transition temperature Tc is 4.4 K for the boron-doped diamond with 2.78% boron content using the Coulomb pseudopotentialμ* =0.10, in excellent agreement with the experimental result.
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【期刊论文】First-principles lattice dynamics of NaCoO2
杨金龙, Zhenyu Li, Jinlong Yang, * J. G. Hou, and Qingshi Zhu
PHYSICAL REVIEW B 70, 144518(2004),-0001,():
-1年11月30日
We report first-principles linear response calculations on NaCoO2. Phonon frequencies and eigenvectors are obtained throughout the Brillouin zone for two geometries with different Na site occupancies. While most of the phonon modes are found to be insensitive to the Na site occupancy, there are two modes dominated by out-of-plane vibrations of Na giving very different frequencies for different geometries. One of these two modes, the A2u mode, is infrared-active, and can be used as a suitable sensor of Na distribution/ordering. The longitudinal-transverse splitting of the zone-center optical-mode frequencies, Born effective charges, dielectric constants, and the infrared dielectric response are also reported, showing considerable anisotropy. The calculated frequencies of Raman-active modes generally agree with the experimental values of corresponding Na de-intercalated and/or hydrated compounds, while it requires better experimental data to clarify the infraredactive mode frequencies.
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